REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3inm_1_C DATA FIRST_RESID 4 DATA SEQUENCE KISGGSVVEM QGDEMTRIIW ELIKEKLIFP YVELDLHSYD LGIENRDATN DATA SEQUENCE DQVTKDAAEA IKKHNVGVKC ATITPDEKRV EEFKLKQMWK SPNGTIRNIL DATA SEQUENCE GGTVFREAII CKNIPRLVSG WVKPIIIGHH AYGDQYRATD FVVPGPGKVE DATA SEQUENCE ITYTPSDGTQ KVTYLVHNFE EGGGVAMGMY NQDKSIEDFA HSSFQMALSK DATA SEQUENCE GWPLYLSTKN TILKKYDGRF KDIFQEIYDK QYKSQFEAQK IWYEHRLIDD DATA SEQUENCE MVAQAMKSEG GFIWACKNYD GDVQSDSVAQ GYGSLGMMTS VLVCPDGKTV DATA SEQUENCE EAEAAHGTVT RHYRMYQKGQ ETSTNPIASI FAWTRGLAHR AKLDNNKELA DATA SEQUENCE FFANALEEVS IETIEAGFMT KDLAACIKGL PNVQRSDYLN TFEFMDKLGE DATA SEQUENCE NLKIKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.578 176.600 -0.036 0.000 0.988 4 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 I N 1.589 122.120 120.570 -0.065 0.000 2.433 5 I HA 0.330 4.498 4.170 -0.004 0.000 0.292 5 I C -0.565 175.515 176.117 -0.063 0.000 1.001 5 I CA -0.965 60.294 61.300 -0.068 0.000 1.119 5 I CB 2.110 40.044 38.000 -0.110 0.000 1.289 5 I HN -0.004 nan 8.210 nan 0.000 0.438 6 S N 3.928 119.606 115.700 -0.037 0.000 2.498 6 S HA 0.164 4.631 4.470 -0.004 0.000 0.281 6 S C 0.959 175.552 174.600 -0.012 0.000 1.265 6 S CA -0.124 58.062 58.200 -0.023 0.000 1.071 6 S CB 0.957 64.150 63.200 -0.013 0.000 0.894 6 S HN 0.912 nan 8.310 nan 0.000 0.491 7 G N 1.925 110.724 108.800 -0.001 0.000 2.743 7 G HA2 0.522 4.480 3.960 -0.004 0.000 0.206 7 G HA3 0.522 4.480 3.960 -0.004 0.000 0.206 7 G C 0.687 175.617 174.900 0.050 0.000 1.115 7 G CA 0.280 45.394 45.100 0.023 0.000 0.782 7 G HN 1.206 nan 8.290 nan 0.000 0.524 8 G N -0.150 108.676 108.800 0.045 0.000 2.725 8 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.220 8 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.220 8 G C -0.148 174.799 174.900 0.077 0.000 1.357 8 G CA -0.247 44.887 45.100 0.057 0.000 0.866 8 G HN 0.967 nan 8.290 nan 0.000 0.548 9 S N -0.579 115.172 115.700 0.084 0.000 2.465 9 S HA 0.575 5.043 4.470 -0.004 0.000 0.279 9 S C 0.178 174.827 174.600 0.083 0.000 1.201 9 S CA -0.373 57.872 58.200 0.076 0.000 1.053 9 S CB 1.647 64.857 63.200 0.018 0.000 0.953 9 S HN 1.228 nan 8.310 nan 0.000 0.488 10 V N 3.637 123.623 119.914 0.121 0.000 2.656 10 V HA 0.377 4.495 4.120 -0.004 0.000 0.307 10 V C -0.197 175.981 176.094 0.141 0.000 1.051 10 V CA -0.879 61.494 62.300 0.123 0.000 0.893 10 V CB 1.995 33.915 31.823 0.161 0.000 0.999 10 V HN 0.691 nan 8.190 nan 0.000 0.426 11 V N 3.946 123.924 119.914 0.107 0.000 2.432 11 V HA 0.389 4.507 4.120 -0.004 0.000 0.275 11 V C 0.183 176.347 176.094 0.116 0.000 1.043 11 V CA -0.246 62.156 62.300 0.170 0.000 0.925 11 V CB 1.348 33.252 31.823 0.135 0.000 0.985 11 V HN 0.956 nan 8.190 nan 0.000 0.466 12 E N 5.633 125.960 120.200 0.212 0.000 2.199 12 E HA 0.597 4.944 4.350 -0.004 0.000 0.269 12 E C -1.443 175.300 176.600 0.239 0.000 0.899 12 E CA -0.839 55.675 56.400 0.190 0.000 0.772 12 E CB 1.771 31.679 29.700 0.346 0.000 1.155 12 E HN 0.660 nan 8.360 nan 0.000 0.408 13 M N 3.609 123.278 119.600 0.116 0.000 2.093 13 M HA 0.247 4.724 4.480 -0.004 0.000 0.297 13 M C -0.763 175.386 176.300 -0.252 0.000 0.938 13 M CA -0.479 54.813 55.300 -0.014 0.000 0.920 13 M CB 2.068 34.607 32.600 -0.101 0.000 1.517 13 M HN 0.381 nan 8.290 nan 0.000 0.427 14 Q N 0.847 120.545 119.800 -0.170 0.000 2.306 14 Q HA 0.666 5.003 4.340 -0.004 0.000 0.241 14 Q C 0.509 176.282 176.000 -0.378 0.000 0.948 14 Q CA -0.086 55.500 55.803 -0.361 0.000 0.886 14 Q CB 1.467 30.167 28.738 -0.063 0.000 1.227 14 Q HN 0.854 nan 8.270 nan 0.000 0.457 15 G N 0.554 109.084 108.800 -0.449 0.000 3.252 15 G HA2 0.360 4.318 3.960 -0.004 0.000 0.181 15 G HA3 0.360 4.318 3.960 -0.004 0.000 0.181 15 G C -1.028 173.734 174.900 -0.231 0.000 1.187 15 G CA -0.416 44.486 45.100 -0.331 0.000 0.886 15 G HN 0.529 nan 8.290 nan 0.000 0.615 16 D N -0.365 119.905 120.400 -0.216 0.000 2.423 16 D HA 0.446 5.084 4.640 -0.004 0.000 0.235 16 D C 0.254 176.407 176.300 -0.244 0.000 1.011 16 D CA -0.206 53.668 54.000 -0.211 0.000 0.963 16 D CB 2.261 42.937 40.800 -0.206 0.000 1.349 16 D HN 0.576 nan 8.370 nan 0.000 0.508 17 E N -0.573 119.389 120.200 -0.396 0.000 3.401 17 E HA -0.346 4.002 4.350 -0.004 0.000 0.352 17 E C 1.020 177.373 176.600 -0.412 0.000 1.523 17 E CA 1.073 56.990 56.400 -0.804 0.000 1.794 17 E CB -0.683 28.593 29.700 -0.707 0.000 1.792 17 E HN 0.349 nan 8.360 nan 0.000 0.471 18 M N 0.898 120.381 119.600 -0.196 0.000 2.159 18 M HA -0.117 4.361 4.480 -0.004 0.000 0.263 18 M C 2.203 178.503 176.300 -0.000 0.000 1.063 18 M CA 2.792 58.103 55.300 0.018 0.000 1.110 18 M CB -0.384 32.276 32.600 0.100 0.000 1.374 18 M HN 0.577 nan 8.290 nan 0.000 0.411 19 T N -2.387 112.166 114.554 -0.002 0.000 2.951 19 T HA -0.077 4.271 4.350 -0.004 0.000 0.268 19 T C 1.997 176.747 174.700 0.083 0.000 1.073 19 T CA 1.021 63.164 62.100 0.071 0.000 1.134 19 T CB -0.465 68.436 68.868 0.055 0.000 0.884 19 T HN 0.431 nan 8.240 nan 0.000 0.479 20 R N 0.646 121.139 120.500 -0.013 0.000 2.070 20 R HA -0.073 4.265 4.340 -0.004 0.000 0.233 20 R C 2.202 178.579 176.300 0.128 0.000 1.137 20 R CA 1.363 57.476 56.100 0.022 0.000 0.945 20 R CB -0.383 29.887 30.300 -0.051 0.000 0.845 20 R HN 0.271 nan 8.270 nan 0.000 0.430 21 I N 1.432 122.042 120.570 0.066 0.000 2.118 21 I HA -0.315 3.853 4.170 -0.004 0.000 0.241 21 I C 2.470 178.655 176.117 0.113 0.000 1.070 21 I CA 1.426 62.769 61.300 0.072 0.000 1.327 21 I CB -1.119 36.844 38.000 -0.061 0.000 1.034 21 I HN 0.278 nan 8.210 nan 0.000 0.405 22 I N -0.750 119.885 120.570 0.107 0.000 2.208 22 I HA -0.350 3.817 4.170 -0.004 0.000 0.245 22 I C 2.607 178.853 176.117 0.214 0.000 1.097 22 I CA 1.406 62.784 61.300 0.131 0.000 1.363 22 I CB -0.429 37.661 38.000 0.151 0.000 1.051 22 I HN 0.463 nan 8.210 nan 0.000 0.413 23 W N 2.128 123.468 121.300 0.068 0.000 2.363 23 W HA -0.208 4.450 4.660 -0.002 0.000 0.296 23 W C 2.291 178.841 176.519 0.052 0.000 1.212 23 W CA 1.377 58.789 57.345 0.111 0.000 1.260 23 W CB 0.033 29.573 29.460 0.134 0.000 1.131 23 W HN 0.161 nan 8.180 nan 0.000 0.530 24 E N 0.536 120.877 120.200 0.234 0.000 2.047 24 E HA -0.168 4.180 4.350 -0.004 0.000 0.191 24 E C 2.341 178.935 176.600 -0.011 0.000 0.987 24 E CA 1.101 57.563 56.400 0.105 0.000 0.799 24 E CB -1.005 28.792 29.700 0.162 0.000 0.752 24 E HN 0.374 nan 8.360 nan 0.000 0.449 25 L N 0.579 121.822 121.223 0.034 0.000 2.013 25 L HA -0.228 4.109 4.340 -0.004 0.000 0.212 25 L C 2.597 179.397 176.870 -0.116 0.000 1.073 25 L CA 1.236 56.081 54.840 0.009 0.000 0.753 25 L CB -0.629 41.469 42.059 0.065 0.000 0.890 25 L HN 0.127 nan 8.230 nan 0.000 0.432 26 I N -0.167 120.292 120.570 -0.185 0.000 2.151 26 I HA -0.347 3.821 4.170 -0.004 0.000 0.243 26 I C 2.603 178.351 176.117 -0.615 0.000 1.080 26 I CA 1.585 62.667 61.300 -0.363 0.000 1.339 26 I CB -0.264 37.475 38.000 -0.436 0.000 1.039 26 I HN 0.213 nan 8.210 nan 0.000 0.409 27 K N 0.268 120.212 120.400 -0.761 0.000 2.057 27 K HA -0.184 4.133 4.320 -0.004 0.000 0.206 27 K C 2.168 178.308 176.600 -0.767 0.000 1.050 27 K CA 1.165 56.770 56.287 -1.137 0.000 0.935 27 K CB -0.128 31.707 32.500 -1.109 0.000 0.715 27 K HN 0.241 nan 8.250 nan 0.000 0.439 28 E N 0.908 120.908 120.200 -0.333 0.000 2.051 28 E HA -0.218 4.130 4.350 -0.004 0.000 0.192 28 E C 1.395 177.925 176.600 -0.116 0.000 0.991 28 E CA 1.495 57.832 56.400 -0.106 0.000 0.799 28 E CB 0.240 29.927 29.700 -0.022 0.000 0.748 28 E HN 0.252 nan 8.360 nan 0.000 0.449 29 K N -0.792 119.526 120.400 -0.135 0.000 2.313 29 K HA 0.127 4.445 4.320 -0.004 0.000 0.197 29 K C 2.099 178.689 176.600 -0.017 0.000 1.061 29 K CA 0.201 56.447 56.287 -0.069 0.000 0.980 29 K CB 0.439 32.921 32.500 -0.030 0.000 0.888 29 K HN 0.108 nan 8.250 nan 0.000 0.502 30 L N -0.178 121.002 121.223 -0.072 0.000 2.537 30 L HA 0.135 4.472 4.340 -0.004 0.000 0.224 30 L C 1.577 178.541 176.870 0.157 0.000 1.065 30 L CA 0.097 54.975 54.840 0.063 0.000 0.860 30 L CB 0.140 42.154 42.059 -0.075 0.000 1.086 30 L HN -0.006 nan 8.230 nan 0.000 0.482 31 I N -1.036 119.430 120.570 -0.173 0.000 2.900 31 I HA 0.021 4.189 4.170 -0.004 0.000 0.251 31 I C 1.943 178.003 176.117 -0.096 0.000 1.102 31 I CA 1.095 62.267 61.300 -0.214 0.000 1.457 31 I CB -0.298 37.238 38.000 -0.773 0.000 1.285 31 I HN -0.058 nan 8.210 nan 0.000 0.459 32 F N 1.129 120.938 119.950 -0.235 0.000 2.325 32 F HA 0.037 4.561 4.527 -0.005 0.000 0.299 32 F C -0.316 175.319 175.800 -0.275 0.000 1.090 32 F CA 0.404 58.268 58.000 -0.227 0.000 1.392 32 F CB -2.487 36.396 39.000 -0.195 0.000 1.053 32 F HN 0.126 nan 8.300 nan 0.000 0.521 33 P HA -0.151 nan 4.420 nan 0.000 0.218 33 P C 0.782 177.728 177.300 -0.590 0.000 1.149 33 P CA 1.752 64.527 63.100 -0.541 0.000 0.817 33 P CB -0.157 30.960 31.700 -0.972 0.000 0.785 34 Y N -2.804 117.469 120.300 -0.046 0.000 2.430 34 Y HA 0.249 4.796 4.550 -0.006 0.000 0.248 34 Y C 0.609 176.336 175.900 -0.287 0.000 1.108 34 Y CA -0.313 57.712 58.100 -0.125 0.000 1.264 34 Y CB 0.258 38.700 38.460 -0.031 0.000 1.172 34 Y HN -0.344 nan 8.280 nan 0.000 0.520 35 V N 0.983 120.800 119.914 -0.161 0.000 2.531 35 V HA 0.291 4.409 4.120 -0.004 0.000 0.301 35 V C -0.613 175.442 176.094 -0.064 0.000 1.034 35 V CA -1.399 60.776 62.300 -0.208 0.000 0.865 35 V CB 2.198 33.812 31.823 -0.349 0.000 0.995 35 V HN 0.102 nan 8.190 nan 0.000 0.424 36 E N 4.410 124.567 120.200 -0.072 0.000 2.197 36 E HA 0.715 5.062 4.350 -0.004 0.000 0.281 36 E C -1.520 175.065 176.600 -0.025 0.000 0.995 36 E CA -0.469 55.893 56.400 -0.064 0.000 0.808 36 E CB 1.385 31.038 29.700 -0.078 0.000 1.093 36 E HN 0.637 nan 8.360 nan 0.000 0.394 37 L N 3.087 124.301 121.223 -0.014 0.000 2.354 37 L HA 0.314 4.652 4.340 -0.004 0.000 0.264 37 L C -0.778 176.090 176.870 -0.004 0.000 1.008 37 L CA -1.053 53.812 54.840 0.041 0.000 0.819 37 L CB 2.036 44.189 42.059 0.158 0.000 1.339 37 L HN 0.606 nan 8.230 nan 0.000 0.420 38 D N 2.567 122.976 120.400 0.016 0.000 2.522 38 D HA 0.233 4.871 4.640 -0.004 0.000 0.218 38 D C -0.606 175.680 176.300 -0.024 0.000 1.149 38 D CA -0.124 53.858 54.000 -0.030 0.000 0.981 38 D CB 0.210 41.014 40.800 0.007 0.000 1.041 38 D HN 0.234 nan 8.370 nan 0.000 0.518 39 L N 3.552 124.749 121.223 -0.043 0.000 2.367 39 L HA 0.210 4.548 4.340 -0.004 0.000 0.275 39 L C 0.176 176.976 176.870 -0.117 0.000 1.129 39 L CA -0.311 54.558 54.840 0.049 0.000 0.839 39 L CB 0.724 42.867 42.059 0.141 0.000 1.133 39 L HN 0.437 nan 8.230 nan 0.000 0.453 40 H N 3.097 122.182 119.070 0.026 0.000 2.700 40 H HA 0.209 4.762 4.556 -0.004 0.000 0.269 40 H C -0.325 175.054 175.328 0.085 0.000 1.222 40 H CA -0.519 55.546 56.048 0.027 0.000 1.254 40 H CB 0.926 30.735 29.762 0.077 0.000 1.413 40 H HN 0.513 nan 8.280 nan 0.000 0.507 41 S N 2.767 118.479 115.700 0.020 0.000 2.565 41 S HA 0.277 4.745 4.470 -0.004 0.000 0.274 41 S C -0.474 173.995 174.600 -0.218 0.000 1.309 41 S CA -0.271 57.961 58.200 0.054 0.000 1.043 41 S CB 0.483 63.728 63.200 0.074 0.000 0.939 41 S HN 0.393 nan 8.310 nan 0.000 0.504 42 Y N 0.537 120.884 120.300 0.078 0.000 2.373 42 Y HA 0.282 4.830 4.550 -0.004 0.000 0.336 42 Y C -0.224 175.673 175.900 -0.005 0.000 0.979 42 Y CA -1.151 56.965 58.100 0.026 0.000 1.080 42 Y CB 1.293 39.756 38.460 0.005 0.000 1.190 42 Y HN 0.500 nan 8.280 nan 0.000 0.446 43 D N 4.276 124.726 120.400 0.082 0.000 2.411 43 D HA 0.213 4.850 4.640 -0.004 0.000 0.225 43 D C 0.003 176.287 176.300 -0.028 0.000 1.156 43 D CA 0.131 54.140 54.000 0.016 0.000 0.874 43 D CB 0.674 41.472 40.800 -0.002 0.000 1.034 43 D HN 0.644 nan 8.370 nan 0.000 0.502 44 L N 2.996 124.175 121.223 -0.073 0.000 2.728 44 L HA 0.311 4.649 4.340 -0.004 0.000 0.235 44 L C 1.480 178.253 176.870 -0.162 0.000 1.197 44 L CA -0.627 54.139 54.840 -0.123 0.000 0.992 44 L CB -0.041 41.935 42.059 -0.139 0.000 1.263 44 L HN 0.307 nan 8.230 nan 0.000 0.484 45 G N 0.321 109.032 108.800 -0.148 0.000 2.562 45 G HA2 0.010 3.967 3.960 -0.004 0.000 0.233 45 G HA3 0.010 3.967 3.960 -0.004 0.000 0.233 45 G C 0.907 175.684 174.900 -0.205 0.000 1.266 45 G CA -0.219 44.779 45.100 -0.170 0.000 0.852 45 G HN 0.269 nan 8.290 nan 0.000 0.581 46 I N 0.191 120.594 120.570 -0.278 0.000 2.439 46 I HA -0.077 4.091 4.170 -0.004 0.000 0.251 46 I C 2.383 178.331 176.117 -0.282 0.000 1.139 46 I CA 1.292 62.398 61.300 -0.322 0.000 1.438 46 I CB 0.079 37.795 38.000 -0.472 0.000 1.085 46 I HN 0.634 nan 8.210 nan 0.000 0.427 47 E N 0.700 120.747 120.200 -0.254 0.000 2.038 47 E HA -0.275 4.073 4.350 -0.004 0.000 0.195 47 E C 1.917 178.458 176.600 -0.100 0.000 1.000 47 E CA 1.701 58.030 56.400 -0.119 0.000 0.803 47 E CB -0.494 29.179 29.700 -0.044 0.000 0.750 47 E HN 0.449 nan 8.360 nan 0.000 0.448 48 N N 0.436 119.071 118.700 -0.109 0.000 2.149 48 N HA -0.146 4.591 4.740 -0.004 0.000 0.188 48 N C 1.576 176.984 175.510 -0.169 0.000 1.019 48 N CA 1.197 54.185 53.050 -0.103 0.000 0.857 48 N CB 0.084 38.523 38.487 -0.079 0.000 0.997 48 N HN 0.025 nan 8.380 nan 0.000 0.426 49 R N -0.230 120.124 120.500 -0.244 0.000 2.073 49 R HA -0.132 4.205 4.340 -0.004 0.000 0.234 49 R C 1.600 177.552 176.300 -0.579 0.000 1.134 49 R CA 1.655 57.504 56.100 -0.417 0.000 0.952 49 R CB -0.455 29.570 30.300 -0.458 0.000 0.850 49 R HN 0.364 nan 8.270 nan 0.000 0.433 50 D N 0.186 120.369 120.400 -0.362 0.000 2.104 50 D HA -0.137 4.501 4.640 -0.004 0.000 0.194 50 D C 1.764 178.036 176.300 -0.047 0.000 0.994 50 D CA 1.646 55.589 54.000 -0.096 0.000 0.830 50 D CB -0.033 40.856 40.800 0.149 0.000 0.959 50 D HN 0.245 nan 8.370 nan 0.000 0.452 51 A N -0.631 122.154 122.820 -0.058 0.000 1.972 51 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 51 A C 2.179 179.734 177.584 -0.049 0.000 1.169 51 A CA 2.287 54.311 52.037 -0.021 0.000 0.635 51 A CB -0.908 18.082 19.000 -0.017 0.000 0.810 51 A HN 0.441 nan 8.150 nan 0.000 0.446 52 T N -3.651 110.829 114.554 -0.124 0.000 3.163 52 T HA 0.127 4.475 4.350 -0.004 0.000 0.252 52 T C 0.346 174.943 174.700 -0.172 0.000 1.056 52 T CA 0.262 62.293 62.100 -0.116 0.000 0.947 52 T CB -0.449 68.354 68.868 -0.108 0.000 1.016 52 T HN 0.474 nan 8.240 nan 0.000 0.554 53 N N 2.081 120.632 118.700 -0.248 0.000 2.721 53 N HA -0.219 4.519 4.740 -0.004 0.000 0.249 53 N C 0.129 175.238 175.510 -0.668 0.000 1.072 53 N CA 1.322 54.164 53.050 -0.347 0.000 0.710 53 N CB -1.651 36.888 38.487 0.085 0.000 0.993 53 N HN 0.680 nan 8.380 nan 0.000 0.547 54 D N -1.850 118.047 120.400 -0.839 0.000 3.028 54 D HA -0.220 4.418 4.640 -0.004 0.000 0.207 54 D C 1.107 177.252 176.300 -0.258 0.000 1.100 54 D CA 1.798 55.447 54.000 -0.585 0.000 0.995 54 D CB -0.779 39.702 40.800 -0.531 0.000 1.108 54 D HN 0.539 nan 8.370 nan 0.000 0.421 55 Q N 0.204 119.892 119.800 -0.187 0.000 2.124 55 Q HA -0.016 4.322 4.340 -0.004 0.000 0.202 55 Q C 2.111 178.074 176.000 -0.063 0.000 0.977 55 Q CA 1.983 57.735 55.803 -0.085 0.000 0.850 55 Q CB -0.378 28.332 28.738 -0.046 0.000 0.901 55 Q HN 0.435 nan 8.270 nan 0.000 0.429 56 V N -0.108 119.765 119.914 -0.068 0.000 2.568 56 V HA -0.266 3.851 4.120 -0.004 0.000 0.253 56 V C 1.634 177.705 176.094 -0.039 0.000 1.072 56 V CA 2.454 64.761 62.300 0.011 0.000 1.084 56 V CB -0.562 31.269 31.823 0.014 0.000 0.676 56 V HN 0.559 nan 8.190 nan 0.000 0.469 57 T N -0.074 114.415 114.554 -0.107 0.000 2.777 57 T HA -0.147 4.201 4.350 -0.004 0.000 0.266 57 T C 1.800 176.416 174.700 -0.139 0.000 1.040 57 T CA 1.714 63.736 62.100 -0.130 0.000 1.141 57 T CB -0.187 68.605 68.868 -0.128 0.000 0.868 57 T HN 0.544 nan 8.240 nan 0.000 0.444 58 K N 0.806 121.143 120.400 -0.105 0.000 2.228 58 K HA -0.020 4.298 4.320 -0.004 0.000 0.202 58 K C 1.813 178.346 176.600 -0.110 0.000 1.051 58 K CA 0.894 57.128 56.287 -0.090 0.000 0.960 58 K CB -0.021 32.450 32.500 -0.048 0.000 0.743 58 K HN 0.232 nan 8.250 nan 0.000 0.458 59 D N 1.354 121.690 120.400 -0.106 0.000 2.097 59 D HA -0.110 4.528 4.640 -0.004 0.000 0.197 59 D C 1.945 177.999 176.300 -0.410 0.000 0.984 59 D CA 1.272 55.210 54.000 -0.105 0.000 0.826 59 D CB -0.210 40.645 40.800 0.091 0.000 0.973 59 D HN 0.152 nan 8.370 nan 0.000 0.460 60 A N 1.264 123.658 122.820 -0.711 0.000 1.883 60 A HA -0.121 4.197 4.320 -0.004 0.000 0.217 60 A C 2.338 179.626 177.584 -0.492 0.000 1.186 60 A CA 2.525 53.929 52.037 -1.054 0.000 0.624 60 A CB -0.864 17.724 19.000 -0.686 0.000 0.822 60 A HN 0.239 nan 8.150 nan 0.000 0.444 61 A N -0.434 122.208 122.820 -0.298 0.000 1.892 61 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 61 A C 2.060 179.551 177.584 -0.155 0.000 1.188 61 A CA 2.006 53.932 52.037 -0.185 0.000 0.631 61 A CB -0.610 18.312 19.000 -0.129 0.000 0.822 61 A HN 0.688 nan 8.150 nan 0.000 0.447 62 E N -0.396 119.714 120.200 -0.149 0.000 2.204 62 E HA -0.033 4.315 4.350 -0.004 0.000 0.194 62 E C 2.080 178.608 176.600 -0.121 0.000 0.989 62 E CA 0.777 57.112 56.400 -0.108 0.000 0.824 62 E CB -0.239 29.416 29.700 -0.074 0.000 0.756 62 E HN 0.553 nan 8.360 nan 0.000 0.477 63 A N 1.175 123.910 122.820 -0.142 0.000 1.883 63 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 63 A C 2.123 179.684 177.584 -0.039 0.000 1.186 63 A CA 1.407 53.411 52.037 -0.055 0.000 0.624 63 A CB -0.656 18.343 19.000 -0.001 0.000 0.822 63 A HN 0.341 nan 8.150 nan 0.000 0.444 64 I N -0.662 119.864 120.570 -0.073 0.000 2.264 64 I HA -0.290 3.878 4.170 -0.004 0.000 0.248 64 I C 2.525 178.609 176.117 -0.056 0.000 1.111 64 I CA 1.586 62.859 61.300 -0.044 0.000 1.382 64 I CB -0.252 37.705 38.000 -0.073 0.000 1.060 64 I HN 0.314 nan 8.210 nan 0.000 0.418 65 K N 0.660 121.010 120.400 -0.083 0.000 2.032 65 K HA -0.244 4.074 4.320 -0.004 0.000 0.209 65 K C 2.196 178.724 176.600 -0.120 0.000 1.048 65 K CA 1.492 57.730 56.287 -0.081 0.000 0.927 65 K CB -0.120 32.334 32.500 -0.075 0.000 0.712 65 K HN 0.191 nan 8.250 nan 0.000 0.441 66 K N 0.171 120.443 120.400 -0.213 0.000 1.973 66 K HA -0.161 4.156 4.320 -0.004 0.000 0.212 66 K C 1.942 178.297 176.600 -0.409 0.000 1.047 66 K CA 1.555 57.608 56.287 -0.390 0.000 0.937 66 K CB 0.008 32.111 32.500 -0.661 0.000 0.721 66 K HN 0.313 nan 8.250 nan 0.000 0.440 67 H N -0.723 118.300 119.070 -0.077 0.000 2.551 67 H HA 0.137 4.691 4.556 -0.004 0.000 0.266 67 H C 0.481 175.808 175.328 -0.003 0.000 0.964 67 H CA 1.020 57.035 56.048 -0.056 0.000 1.180 67 H CB 0.321 30.019 29.762 -0.106 0.000 1.408 67 H HN 0.420 nan 8.280 nan 0.000 0.563 68 N N -0.930 117.816 118.700 0.077 0.000 2.967 68 N HA -0.158 4.580 4.740 -0.004 0.000 0.212 68 N C -0.853 174.727 175.510 0.117 0.000 0.884 68 N CA 0.718 53.821 53.050 0.088 0.000 1.030 68 N CB -0.605 37.947 38.487 0.109 0.000 1.018 68 N HN -0.028 nan 8.380 nan 0.000 0.596 69 V N -0.048 119.935 119.914 0.115 0.000 2.760 69 V HA 0.833 4.950 4.120 -0.004 0.000 0.309 69 V C 0.124 176.243 176.094 0.042 0.000 1.077 69 V CA -0.217 62.140 62.300 0.095 0.000 0.910 69 V CB 1.947 33.854 31.823 0.141 0.000 1.008 69 V HN 0.203 nan 8.190 nan 0.000 0.424 70 G N 2.530 111.323 108.800 -0.012 0.000 2.701 70 G HA2 0.679 4.636 3.960 -0.004 0.000 0.300 70 G HA3 0.679 4.636 3.960 -0.004 0.000 0.300 70 G C -1.283 173.556 174.900 -0.102 0.000 1.410 70 G CA -0.519 44.552 45.100 -0.048 0.000 1.014 70 G HN 1.060 nan 8.290 nan 0.000 0.509 71 V N -0.741 119.073 119.914 -0.166 0.000 2.487 71 V HA 0.846 4.964 4.120 -0.004 0.000 0.298 71 V C -0.453 175.583 176.094 -0.095 0.000 1.028 71 V CA -1.207 60.952 62.300 -0.235 0.000 0.860 71 V CB 1.512 32.917 31.823 -0.696 0.000 0.991 71 V HN 0.783 nan 8.190 nan 0.000 0.427 72 K N 3.668 124.026 120.400 -0.070 0.000 2.378 72 K HA 0.647 4.965 4.320 -0.004 0.000 0.252 72 K C -1.041 175.274 176.600 -0.475 0.000 0.931 72 K CA -0.458 55.678 56.287 -0.251 0.000 0.794 72 K CB 2.136 34.509 32.500 -0.212 0.000 1.181 72 K HN 0.997 nan 8.250 nan 0.000 0.425 73 C N 3.126 121.839 119.300 -0.979 0.000 2.398 73 C HA 0.698 5.156 4.460 -0.004 0.000 0.364 73 C C 0.598 175.288 174.990 -0.501 0.000 1.219 73 C CA -0.410 57.984 59.018 -1.041 0.000 2.312 73 C CB 0.124 26.852 27.740 -1.687 0.000 2.428 73 C HN 0.912 nan 8.230 nan 0.000 0.564 74 A N 3.701 126.321 122.820 -0.334 0.000 2.483 74 A HA 0.530 4.848 4.320 -0.004 0.000 0.238 74 A C 0.485 177.939 177.584 -0.217 0.000 1.070 74 A CA 0.704 52.600 52.037 -0.235 0.000 0.770 74 A CB -0.049 18.850 19.000 -0.168 0.000 1.008 74 A HN 1.240 nan 8.150 nan 0.000 0.497 75 T N -0.381 114.071 114.554 -0.169 0.000 2.906 75 T HA 0.644 4.991 4.350 -0.004 0.000 0.295 75 T C -0.328 174.312 174.700 -0.100 0.000 1.061 75 T CA -0.599 61.409 62.100 -0.153 0.000 1.000 75 T CB 0.815 69.587 68.868 -0.160 0.000 1.103 75 T HN 0.428 nan 8.240 nan 0.000 0.486 76 I N 2.165 122.675 120.570 -0.100 0.000 2.496 76 I HA 0.267 4.435 4.170 -0.004 0.000 0.285 76 I C 0.372 176.477 176.117 -0.021 0.000 1.080 76 I CA -0.207 61.061 61.300 -0.053 0.000 1.404 76 I CB 0.995 38.957 38.000 -0.063 0.000 1.403 76 I HN 0.682 nan 8.210 nan 0.000 0.539 77 T N 7.674 122.236 114.554 0.014 0.000 2.749 77 T HA 0.378 4.726 4.350 -0.004 0.000 0.287 77 T C -2.339 172.396 174.700 0.058 0.000 0.970 77 T CA -1.169 60.958 62.100 0.045 0.000 0.980 77 T CB 1.055 69.953 68.868 0.049 0.000 0.924 77 T HN 0.389 nan 8.240 nan 0.000 0.456 78 P HA 0.412 nan 4.420 nan 0.000 0.294 78 P C -0.976 176.355 177.300 0.053 0.000 1.294 78 P CA -0.600 62.553 63.100 0.088 0.000 0.827 78 P CB 1.246 33.023 31.700 0.128 0.000 0.992 79 D N 1.335 121.763 120.400 0.047 0.000 2.595 79 D HA 0.139 4.777 4.640 -0.004 0.000 0.268 79 D C 0.938 177.253 176.300 0.025 0.000 1.181 79 D CA -0.555 53.458 54.000 0.022 0.000 1.085 79 D CB 0.134 40.943 40.800 0.015 0.000 1.186 79 D HN 0.102 nan 8.370 nan 0.000 0.621 80 E N -0.577 119.628 120.200 0.010 0.000 2.171 80 E HA -0.175 4.173 4.350 -0.004 0.000 0.197 80 E C 1.747 178.362 176.600 0.025 0.000 0.997 80 E CA 1.403 57.808 56.400 0.008 0.000 0.810 80 E CB -0.047 29.652 29.700 -0.001 0.000 0.738 80 E HN 0.398 nan 8.360 nan 0.000 0.467 81 K N -0.003 120.417 120.400 0.033 0.000 2.057 81 K HA -0.061 4.257 4.320 -0.004 0.000 0.206 81 K C 1.950 178.590 176.600 0.067 0.000 1.050 81 K CA 0.726 57.036 56.287 0.038 0.000 0.935 81 K CB 0.201 32.723 32.500 0.036 0.000 0.715 81 K HN -0.061 nan 8.250 nan 0.000 0.439 82 R N 0.323 120.888 120.500 0.108 0.000 2.115 82 R HA -0.060 4.278 4.340 -0.004 0.000 0.230 82 R C 2.201 178.638 176.300 0.228 0.000 1.111 82 R CA 0.746 56.974 56.100 0.212 0.000 0.976 82 R CB -0.784 29.653 30.300 0.229 0.000 0.870 82 R HN 0.100 nan 8.270 nan 0.000 0.445 83 V N 1.602 121.592 119.914 0.128 0.000 2.343 83 V HA -0.188 3.930 4.120 -0.004 0.000 0.247 83 V C 2.284 178.435 176.094 0.095 0.000 1.051 83 V CA 1.669 64.030 62.300 0.102 0.000 1.036 83 V CB -0.300 31.538 31.823 0.024 0.000 0.654 83 V HN 0.188 nan 8.190 nan 0.000 0.451 84 E N -0.033 120.203 120.200 0.059 0.000 2.046 84 E HA -0.206 4.142 4.350 -0.004 0.000 0.190 84 E C 2.209 178.813 176.600 0.008 0.000 0.982 84 E CA 1.268 57.686 56.400 0.031 0.000 0.800 84 E CB -0.320 29.387 29.700 0.012 0.000 0.756 84 E HN 0.745 nan 8.360 nan 0.000 0.449 85 E N -0.588 119.600 120.200 -0.020 0.000 2.118 85 E HA -0.168 4.180 4.350 -0.004 0.000 0.195 85 E C 0.852 177.275 176.600 -0.295 0.000 0.992 85 E CA 0.947 57.236 56.400 -0.186 0.000 0.804 85 E CB -0.011 29.532 29.700 -0.262 0.000 0.741 85 E HN 0.162 nan 8.360 nan 0.000 0.458 86 F N 0.206 120.190 119.950 0.058 0.000 2.661 86 F HA 0.255 4.780 4.527 -0.004 0.000 0.306 86 F C -0.090 175.750 175.800 0.066 0.000 1.094 86 F CA -0.373 57.667 58.000 0.067 0.000 1.254 86 F CB 0.867 39.913 39.000 0.078 0.000 1.040 86 F HN -0.231 nan 8.300 nan 0.000 0.562 87 K N 1.324 121.828 120.400 0.174 0.000 3.278 87 K HA -0.193 4.124 4.320 -0.004 0.000 0.270 87 K C -0.412 176.280 176.600 0.153 0.000 0.955 87 K CA 0.418 56.782 56.287 0.128 0.000 0.723 87 K CB -2.207 30.354 32.500 0.102 0.000 1.382 87 K HN 0.386 nan 8.250 nan 0.000 0.461 88 L N 0.392 121.716 121.223 0.168 0.000 2.436 88 L HA 0.138 4.476 4.340 -0.004 0.000 0.265 88 L C 1.942 178.865 176.870 0.089 0.000 1.168 88 L CA -0.345 54.603 54.840 0.181 0.000 0.815 88 L CB 0.424 42.605 42.059 0.205 0.000 1.109 88 L HN 0.126 nan 8.230 nan 0.000 0.462 89 K N 0.654 121.130 120.400 0.126 0.000 2.283 89 K HA -0.083 4.235 4.320 -0.004 0.000 0.202 89 K C 0.262 176.747 176.600 -0.193 0.000 1.048 89 K CA 0.742 57.045 56.287 0.028 0.000 0.948 89 K CB 0.079 32.676 32.500 0.162 0.000 0.742 89 K HN 0.610 nan 8.250 nan 0.000 0.458 90 Q N -1.050 118.503 119.800 -0.411 0.000 2.959 90 Q HA 0.107 4.445 4.340 -0.004 0.000 0.288 90 Q C -1.501 174.030 176.000 -0.781 0.000 0.911 90 Q CA -0.512 54.913 55.803 -0.628 0.000 0.800 90 Q CB 0.449 28.710 28.738 -0.794 0.000 1.645 90 Q HN -0.024 nan 8.270 nan 0.000 0.454 91 M N 2.942 122.257 119.600 -0.475 0.000 3.254 91 M HA 0.211 4.688 4.480 -0.004 0.000 0.257 91 M C -1.067 175.096 176.300 -0.227 0.000 1.490 91 M CA -0.018 55.122 55.300 -0.267 0.000 1.620 91 M CB -0.263 32.259 32.600 -0.131 0.000 1.157 91 M HN 0.369 nan 8.290 nan 0.000 0.541 92 W N 3.011 124.312 121.300 0.001 0.000 2.253 92 W HA 0.013 4.671 4.660 -0.003 0.000 0.348 92 W C 0.612 177.130 176.519 -0.003 0.000 1.267 92 W CA -0.316 57.026 57.345 -0.005 0.000 1.298 92 W CB 0.198 29.648 29.460 -0.017 0.000 1.181 92 W HN 0.336 nan 8.180 nan 0.000 0.585 93 K N 1.609 122.173 120.400 0.272 0.000 2.185 93 K HA 0.172 4.490 4.320 -0.004 0.000 0.271 93 K C 0.394 177.079 176.600 0.141 0.000 1.013 93 K CA -0.661 55.721 56.287 0.159 0.000 0.943 93 K CB 1.110 33.691 32.500 0.135 0.000 0.998 93 K HN 0.414 nan 8.250 nan 0.000 0.468 94 S N 2.557 118.333 115.700 0.126 0.000 2.626 94 S HA -0.003 4.464 4.470 -0.004 0.000 0.303 94 S C -1.714 172.923 174.600 0.061 0.000 1.256 94 S CA -0.997 57.272 58.200 0.114 0.000 1.069 94 S CB 0.304 63.640 63.200 0.226 0.000 0.807 94 S HN 0.326 nan 8.310 nan 0.000 0.500 95 P HA -0.031 nan 4.420 nan 0.000 0.221 95 P C 1.034 178.283 177.300 -0.085 0.000 1.150 95 P CA 0.767 63.834 63.100 -0.055 0.000 0.800 95 P CB 0.056 31.700 31.700 -0.094 0.000 0.787 96 N N -0.027 118.617 118.700 -0.094 0.000 2.106 96 N HA -0.103 4.635 4.740 -0.004 0.000 0.188 96 N C 2.115 177.477 175.510 -0.247 0.000 1.029 96 N CA 1.783 54.731 53.050 -0.169 0.000 0.848 96 N CB -1.379 37.000 38.487 -0.180 0.000 1.007 96 N HN 0.139 nan 8.380 nan 0.000 0.423 97 G N 0.781 109.445 108.800 -0.227 0.000 2.529 97 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.219 97 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.219 97 G C 1.634 176.475 174.900 -0.098 0.000 1.177 97 G CA 1.792 46.776 45.100 -0.194 0.000 0.773 97 G HN 0.291 nan 8.290 nan 0.000 0.573 98 T N 1.200 115.729 114.554 -0.042 0.000 2.701 98 T HA -0.032 4.315 4.350 -0.004 0.000 0.263 98 T C 2.445 177.107 174.700 -0.063 0.000 1.040 98 T CA 1.146 63.227 62.100 -0.032 0.000 1.147 98 T CB -0.188 68.668 68.868 -0.020 0.000 0.865 98 T HN 0.271 nan 8.240 nan 0.000 0.426 99 I N 0.650 121.163 120.570 -0.095 0.000 2.163 99 I HA -0.197 3.970 4.170 -0.004 0.000 0.243 99 I C 2.807 178.862 176.117 -0.102 0.000 1.085 99 I CA 1.405 62.642 61.300 -0.106 0.000 1.347 99 I CB -0.366 37.556 38.000 -0.130 0.000 1.044 99 I HN 0.099 nan 8.210 nan 0.000 0.408 100 R N 0.692 121.108 120.500 -0.141 0.000 2.091 100 R HA -0.142 4.196 4.340 -0.004 0.000 0.238 100 R C 2.107 178.365 176.300 -0.069 0.000 1.136 100 R CA 1.547 57.562 56.100 -0.142 0.000 0.959 100 R CB -0.346 29.810 30.300 -0.240 0.000 0.856 100 R HN 0.470 nan 8.270 nan 0.000 0.437 101 N N 0.254 118.918 118.700 -0.060 0.000 2.354 101 N HA -0.068 4.669 4.740 -0.004 0.000 0.179 101 N C 1.810 177.381 175.510 0.101 0.000 1.021 101 N CA 0.896 53.962 53.050 0.026 0.000 0.887 101 N CB 0.107 38.556 38.487 -0.063 0.000 0.974 101 N HN 0.221 nan 8.380 nan 0.000 0.437 102 I N 1.031 121.619 120.570 0.031 0.000 2.252 102 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 102 I C 2.026 178.156 176.117 0.021 0.000 1.102 102 I CA 0.948 62.265 61.300 0.028 0.000 1.385 102 I CB 0.062 38.055 38.000 -0.013 0.000 1.064 102 I HN 0.056 nan 8.210 nan 0.000 0.414 103 L N -0.243 120.979 121.223 -0.002 0.000 2.249 103 L HA 0.224 4.562 4.340 -0.004 0.000 0.207 103 L C 1.176 178.047 176.870 0.003 0.000 1.090 103 L CA 0.394 55.225 54.840 -0.015 0.000 0.802 103 L CB -0.653 41.380 42.059 -0.044 0.000 0.947 103 L HN 0.432 nan 8.230 nan 0.000 0.453 104 G N -0.518 108.298 108.800 0.028 0.000 2.860 104 G HA2 0.161 4.119 3.960 -0.004 0.000 0.553 104 G HA3 0.161 4.119 3.960 -0.004 0.000 0.553 104 G C 0.129 175.037 174.900 0.015 0.000 1.439 104 G CA -0.306 44.816 45.100 0.036 0.000 0.879 104 G HN 0.788 nan 8.290 nan 0.000 0.545 105 G N -2.113 106.715 108.800 0.046 0.000 2.337 105 G HA2 0.544 4.501 3.960 -0.004 0.000 0.197 105 G HA3 0.544 4.501 3.960 -0.004 0.000 0.197 105 G C -0.285 174.642 174.900 0.046 0.000 1.238 105 G CA 0.473 45.606 45.100 0.056 0.000 1.119 105 G HN 2.247 nan 8.290 nan 0.000 0.514 106 T N -0.036 114.496 114.554 -0.038 0.000 2.893 106 T HA 0.601 4.949 4.350 -0.004 0.000 0.293 106 T C -0.335 174.099 174.700 -0.444 0.000 1.027 106 T CA -0.296 61.671 62.100 -0.222 0.000 0.988 106 T CB 2.046 70.757 68.868 -0.261 0.000 1.043 106 T HN 1.082 nan 8.240 nan 0.000 0.461 107 V N 3.681 123.221 119.914 -0.625 0.000 2.350 107 V HA 0.449 4.567 4.120 -0.004 0.000 0.276 107 V C -0.830 174.889 176.094 -0.626 0.000 1.028 107 V CA -0.704 61.221 62.300 -0.625 0.000 0.860 107 V CB -0.032 31.267 31.823 -0.875 0.000 0.990 107 V HN 0.739 nan 8.190 nan 0.000 0.453 108 F N 5.096 124.958 119.950 -0.147 0.000 2.405 108 F HA 0.636 5.161 4.527 -0.004 0.000 0.355 108 F C 0.827 176.579 175.800 -0.080 0.000 1.121 108 F CA -0.462 57.491 58.000 -0.078 0.000 1.112 108 F CB 1.095 40.074 39.000 -0.035 0.000 1.126 108 F HN 0.343 nan 8.300 nan 0.000 0.481 109 R N 2.588 123.150 120.500 0.103 0.000 2.740 109 R HA 0.674 5.012 4.340 -0.004 0.000 0.282 109 R C -1.156 175.164 176.300 0.033 0.000 0.969 109 R CA -1.007 55.117 56.100 0.040 0.000 0.918 109 R CB 3.026 33.320 30.300 -0.010 0.000 1.175 109 R HN 0.722 nan 8.270 nan 0.000 0.464 110 E N 1.084 121.276 120.200 -0.013 0.000 2.378 110 E HA 0.411 4.759 4.350 -0.004 0.000 0.283 110 E C -1.525 174.983 176.600 -0.154 0.000 0.979 110 E CA -0.625 55.730 56.400 -0.075 0.000 0.795 110 E CB 2.125 31.803 29.700 -0.036 0.000 1.221 110 E HN 0.723 nan 8.360 nan 0.000 0.428 111 A N 3.551 126.182 122.820 -0.314 0.000 2.445 111 A HA 0.373 4.691 4.320 -0.004 0.000 0.242 111 A C -0.092 177.318 177.584 -0.289 0.000 1.075 111 A CA -0.008 51.805 52.037 -0.372 0.000 0.777 111 A CB 0.023 18.535 19.000 -0.813 0.000 1.013 111 A HN 0.517 nan 8.150 nan 0.000 0.493 112 I N 1.965 122.381 120.570 -0.256 0.000 2.304 112 I HA 0.252 4.420 4.170 -0.004 0.000 0.291 112 I C -0.695 175.323 176.117 -0.164 0.000 1.018 112 I CA 0.098 61.235 61.300 -0.272 0.000 1.260 112 I CB 0.943 38.642 38.000 -0.502 0.000 1.390 112 I HN 0.398 nan 8.210 nan 0.000 0.475 113 I N 6.187 126.696 120.570 -0.100 0.000 2.377 113 I HA 0.335 4.503 4.170 -0.004 0.000 0.293 113 I C -0.471 175.652 176.117 0.010 0.000 0.987 113 I CA -0.060 61.227 61.300 -0.022 0.000 1.185 113 I CB 1.323 39.332 38.000 0.015 0.000 1.341 113 I HN 0.508 nan 8.210 nan 0.000 0.455 114 C N 5.021 124.338 119.300 0.029 0.000 2.382 114 C HA 0.304 4.762 4.460 -0.004 0.000 0.327 114 C C 1.655 176.671 174.990 0.044 0.000 1.250 114 C CA -0.875 58.165 59.018 0.037 0.000 1.707 114 C CB 1.529 29.291 27.740 0.037 0.000 2.272 114 C HN 0.829 nan 8.230 nan 0.000 0.506 115 K N 1.890 122.313 120.400 0.039 0.000 2.283 115 K HA -0.111 4.207 4.320 -0.004 0.000 0.202 115 K C 1.353 177.970 176.600 0.030 0.000 1.048 115 K CA 1.218 57.527 56.287 0.037 0.000 0.948 115 K CB -0.004 32.515 32.500 0.031 0.000 0.742 115 K HN 0.748 nan 8.250 nan 0.000 0.458 116 N N 0.760 119.474 118.700 0.024 0.000 2.336 116 N HA -0.040 4.698 4.740 -0.004 0.000 0.189 116 N C 0.029 175.548 175.510 0.015 0.000 1.113 116 N CA 0.226 53.284 53.050 0.014 0.000 0.858 116 N CB 0.305 38.794 38.487 0.003 0.000 0.970 116 N HN -0.007 nan 8.380 nan 0.000 0.471 117 I N 2.730 123.315 120.570 0.026 0.000 2.312 117 I HA 0.400 4.568 4.170 -0.004 0.000 0.290 117 I C -2.242 173.894 176.117 0.032 0.000 1.008 117 I CA -2.541 58.774 61.300 0.026 0.000 1.226 117 I CB 0.834 38.853 38.000 0.032 0.000 1.371 117 I HN -0.146 nan 8.210 nan 0.000 0.468 118 P HA 0.430 nan 4.420 nan 0.000 0.276 118 P C -0.280 177.024 177.300 0.008 0.000 1.244 118 P CA -0.658 62.447 63.100 0.008 0.000 0.801 118 P CB 0.944 32.638 31.700 -0.009 0.000 1.006 119 R N 0.330 120.822 120.500 -0.012 0.000 2.549 119 R HA 0.383 4.720 4.340 -0.004 0.000 0.267 119 R C 1.244 177.483 176.300 -0.101 0.000 1.045 119 R CA -0.540 55.532 56.100 -0.046 0.000 1.115 119 R CB 0.261 30.504 30.300 -0.096 0.000 1.121 119 R HN 0.401 nan 8.270 nan 0.000 0.543 120 L N 0.522 121.663 121.223 -0.138 0.000 2.307 120 L HA 0.146 4.483 4.340 -0.004 0.000 0.211 120 L C 0.554 177.254 176.870 -0.282 0.000 1.099 120 L CA 0.364 55.104 54.840 -0.166 0.000 0.816 120 L CB 0.298 42.281 42.059 -0.127 0.000 0.952 120 L HN 0.234 nan 8.230 nan 0.000 0.455 121 V N -0.545 119.087 119.914 -0.470 0.000 2.417 121 V HA 0.182 4.300 4.120 -0.004 0.000 0.291 121 V C 1.137 176.884 176.094 -0.579 0.000 1.024 121 V CA -0.020 61.870 62.300 -0.683 0.000 0.861 121 V CB 1.857 32.877 31.823 -1.339 0.000 0.985 121 V HN 0.316 nan 8.190 nan 0.000 0.436 122 S N 4.383 119.848 115.700 -0.392 0.000 2.383 122 S HA -0.030 4.437 4.470 -0.004 0.000 0.227 122 S C 1.681 176.170 174.600 -0.185 0.000 1.026 122 S CA 1.060 59.121 58.200 -0.230 0.000 0.981 122 S CB -0.454 62.653 63.200 -0.155 0.000 0.818 122 S HN 1.194 nan 8.310 nan 0.000 0.472 123 G N -0.242 108.425 108.800 -0.222 0.000 2.920 123 G HA2 0.061 4.019 3.960 -0.004 0.000 0.208 123 G HA3 0.061 4.019 3.960 -0.004 0.000 0.208 123 G C -0.180 174.803 174.900 0.138 0.000 1.159 123 G CA -0.504 44.573 45.100 -0.039 0.000 0.784 123 G HN 0.452 nan 8.290 nan 0.000 0.535 124 W N 2.406 123.639 121.300 -0.112 0.000 1.836 124 W HA 0.369 5.026 4.660 -0.004 0.000 0.449 124 W C 1.100 177.601 176.519 -0.030 0.000 0.787 124 W CA -1.421 55.846 57.345 -0.129 0.000 1.729 124 W CB -0.601 28.619 29.460 -0.399 0.000 1.802 124 W HN 0.033 nan 8.180 nan 0.000 0.257 125 V N -0.657 119.373 119.914 0.194 0.000 3.235 125 V HA 0.134 4.252 4.120 -0.004 0.000 0.259 125 V C 0.773 176.939 176.094 0.120 0.000 1.133 125 V CA 0.728 63.109 62.300 0.136 0.000 1.128 125 V CB -0.372 31.502 31.823 0.084 0.000 0.757 125 V HN 0.054 nan 8.190 nan 0.000 0.469 126 K N 0.665 121.112 120.400 0.078 0.000 2.281 126 K HA 0.596 4.913 4.320 -0.004 0.000 0.242 126 K C -2.926 173.646 176.600 -0.046 0.000 0.971 126 K CA -2.219 54.054 56.287 -0.024 0.000 0.834 126 K CB 1.942 34.325 32.500 -0.195 0.000 1.181 126 K HN 0.022 nan 8.250 nan 0.000 0.435 127 P HA 0.229 nan 4.420 nan 0.000 0.278 127 P C -0.811 176.326 177.300 -0.273 0.000 1.238 127 P CA -0.203 62.852 63.100 -0.074 0.000 0.794 127 P CB 0.529 32.288 31.700 0.098 0.000 0.955 128 I N 3.246 123.648 120.570 -0.280 0.000 2.336 128 I HA 0.334 4.502 4.170 -0.004 0.000 0.292 128 I C 0.169 176.199 176.117 -0.146 0.000 0.991 128 I CA -0.371 60.659 61.300 -0.451 0.000 1.227 128 I CB 0.751 38.407 38.000 -0.575 0.000 1.366 128 I HN 0.099 nan 8.210 nan 0.000 0.466 129 I N 7.397 127.963 120.570 -0.006 0.000 2.355 129 I HA 0.371 4.539 4.170 -0.004 0.000 0.288 129 I C -0.257 175.996 176.117 0.228 0.000 0.999 129 I CA -0.445 60.939 61.300 0.140 0.000 1.163 129 I CB 1.190 39.318 38.000 0.213 0.000 1.316 129 I HN 0.379 nan 8.210 nan 0.000 0.454 130 I N 5.706 126.372 120.570 0.159 0.000 2.325 130 I HA 0.318 4.486 4.170 -0.004 0.000 0.291 130 I C 0.767 176.971 176.117 0.146 0.000 1.019 130 I CA -0.209 61.156 61.300 0.108 0.000 1.302 130 I CB 1.246 39.183 38.000 -0.105 0.000 1.401 130 I HN 0.609 nan 8.210 nan 0.000 0.485 131 G N 6.134 115.048 108.800 0.189 0.000 2.415 131 G HA2 0.359 4.316 3.960 -0.004 0.000 0.317 131 G HA3 0.359 4.316 3.960 -0.004 0.000 0.317 131 G C -0.629 174.303 174.900 0.054 0.000 1.152 131 G CA -0.311 44.735 45.100 -0.089 0.000 0.956 131 G HN 0.810 nan 8.290 nan 0.000 0.458 132 H N 1.091 120.050 119.070 -0.184 0.000 2.495 132 H HA 0.382 4.936 4.556 -0.004 0.000 0.348 132 H C -1.080 174.044 175.328 -0.340 0.000 1.113 132 H CA -0.801 55.132 56.048 -0.191 0.000 1.195 132 H CB 1.529 31.166 29.762 -0.209 0.000 1.521 132 H HN 0.530 nan 8.280 nan 0.000 0.509 133 H N 2.724 121.456 119.070 -0.563 0.000 3.046 133 H HA 0.099 4.653 4.556 -0.004 0.000 0.303 133 H C 0.506 175.753 175.328 -0.135 0.000 1.002 133 H CA 0.286 55.915 56.048 -0.698 0.000 1.460 133 H CB 1.035 30.258 29.762 -0.899 0.000 1.493 133 H HN 0.809 nan 8.280 nan 0.000 0.559 134 A N 5.520 128.234 122.820 -0.176 0.000 1.929 134 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 134 A C 0.535 177.966 177.584 -0.254 0.000 1.176 134 A CA 0.757 52.688 52.037 -0.176 0.000 0.628 134 A CB -0.198 18.722 19.000 -0.133 0.000 0.816 134 A HN 0.742 nan 8.150 nan 0.000 0.444 135 Y N -0.334 119.599 120.300 -0.611 0.000 2.352 135 Y HA 0.458 5.006 4.550 -0.004 0.000 0.326 135 Y C 0.914 176.561 175.900 -0.422 0.000 1.166 135 Y CA 0.059 57.892 58.100 -0.445 0.000 1.182 135 Y CB 0.712 38.993 38.460 -0.299 0.000 1.216 135 Y HN 0.813 nan 8.280 nan 0.000 0.474 136 G N 3.796 112.045 108.800 -0.919 0.000 2.593 136 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.237 136 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.237 136 G C -0.259 174.403 174.900 -0.397 0.000 1.312 136 G CA -0.120 44.474 45.100 -0.842 0.000 0.896 136 G HN 1.018 nan 8.290 nan 0.000 0.574 137 D N -2.155 118.064 120.400 -0.301 0.000 3.321 137 D HA -0.220 4.417 4.640 -0.004 0.000 0.178 137 D C 1.792 178.013 176.300 -0.131 0.000 1.208 137 D CA 2.109 56.041 54.000 -0.113 0.000 1.074 137 D CB -1.101 39.702 40.800 0.004 0.000 0.560 137 D HN 0.814 nan 8.370 nan 0.000 0.618 138 Q N -1.265 118.474 119.800 -0.102 0.000 2.181 138 Q HA -0.078 4.260 4.340 -0.004 0.000 0.205 138 Q C 2.127 178.007 176.000 -0.198 0.000 0.980 138 Q CA 1.538 57.240 55.803 -0.168 0.000 0.862 138 Q CB -0.284 28.327 28.738 -0.211 0.000 0.905 138 Q HN 0.532 nan 8.270 nan 0.000 0.429 139 Y N -0.646 119.583 120.300 -0.119 0.000 2.509 139 Y HA -0.024 4.524 4.550 -0.004 0.000 0.293 139 Y C 1.379 177.219 175.900 -0.101 0.000 1.133 139 Y CA 0.722 58.761 58.100 -0.102 0.000 1.283 139 Y CB 0.538 38.927 38.460 -0.118 0.000 1.001 139 Y HN -0.086 nan 8.280 nan 0.000 0.555 140 R N -0.210 120.276 120.500 -0.023 0.000 2.577 140 R HA 0.393 4.731 4.340 -0.004 0.000 0.344 140 R C 0.116 176.450 176.300 0.057 0.000 1.037 140 R CA -0.039 56.058 56.100 -0.004 0.000 1.102 140 R CB 0.011 30.250 30.300 -0.103 0.000 1.313 140 R HN 0.066 nan 8.270 nan 0.000 0.561 141 A N 0.749 123.572 122.820 0.004 0.000 2.386 141 A HA 0.329 4.646 4.320 -0.004 0.000 0.248 141 A C 0.003 177.633 177.584 0.076 0.000 1.082 141 A CA 0.397 52.453 52.037 0.033 0.000 0.789 141 A CB 0.380 19.354 19.000 -0.043 0.000 1.025 141 A HN 0.079 nan 8.150 nan 0.000 0.490 142 T N 2.635 117.258 114.554 0.115 0.000 2.770 142 T HA 0.483 4.831 4.350 -0.004 0.000 0.297 142 T C -0.844 173.951 174.700 0.158 0.000 0.997 142 T CA -0.442 61.746 62.100 0.147 0.000 0.949 142 T CB 0.349 69.329 68.868 0.187 0.000 0.941 142 T HN 0.758 nan 8.240 nan 0.000 0.457 143 D N 2.511 122.989 120.400 0.130 0.000 2.575 143 D HA 0.636 5.274 4.640 -0.004 0.000 0.236 143 D C -0.696 175.701 176.300 0.163 0.000 1.075 143 D CA -0.795 53.230 54.000 0.041 0.000 0.860 143 D CB 1.630 42.389 40.800 -0.069 0.000 1.475 143 D HN 0.435 nan 8.370 nan 0.000 0.474 144 F N -1.490 118.447 119.950 -0.021 0.000 2.645 144 F HA 0.590 5.115 4.527 -0.004 0.000 0.310 144 F C -1.198 174.575 175.800 -0.045 0.000 1.102 144 F CA -1.437 56.544 58.000 -0.031 0.000 0.952 144 F CB 0.924 39.908 39.000 -0.025 0.000 1.326 144 F HN 0.114 nan 8.300 nan 0.000 0.456 145 V N 2.254 122.244 119.914 0.127 0.000 2.583 145 V HA 0.367 4.485 4.120 -0.004 0.000 0.287 145 V C -0.183 175.955 176.094 0.072 0.000 1.051 145 V CA -0.670 61.643 62.300 0.022 0.000 1.010 145 V CB 1.263 33.090 31.823 0.008 0.000 0.988 145 V HN 0.661 nan 8.190 nan 0.000 0.478 146 V N 8.031 127.888 119.914 -0.095 0.000 2.318 146 V HA 0.237 4.355 4.120 -0.004 0.000 0.271 146 V C -1.373 174.591 176.094 -0.217 0.000 1.030 146 V CA -1.071 61.114 62.300 -0.192 0.000 0.844 146 V CB 1.400 32.862 31.823 -0.601 0.000 1.015 146 V HN 0.832 nan 8.190 nan 0.000 0.460 147 P HA 0.107 nan 4.420 nan 0.000 0.219 147 P C 0.703 177.948 177.300 -0.091 0.000 1.150 147 P CA 1.051 64.100 63.100 -0.084 0.000 0.814 147 P CB 0.441 32.113 31.700 -0.047 0.000 0.787 148 G N -1.984 106.745 108.800 -0.118 0.000 2.548 148 G HA2 0.453 4.411 3.960 -0.004 0.000 0.301 148 G HA3 0.453 4.411 3.960 -0.004 0.000 0.301 148 G C -3.314 171.563 174.900 -0.039 0.000 1.349 148 G CA -1.110 43.952 45.100 -0.063 0.000 0.792 148 G HN -0.319 nan 8.290 nan 0.000 0.481 149 P HA 0.445 nan 4.420 nan 0.000 0.266 149 P C 0.562 177.919 177.300 0.095 0.000 1.193 149 P CA 1.407 64.574 63.100 0.112 0.000 0.770 149 P CB 1.025 32.772 31.700 0.078 0.000 0.836 150 G N 0.547 109.438 108.800 0.153 0.000 2.362 150 G HA2 0.243 4.201 3.960 -0.004 0.000 0.288 150 G HA3 0.243 4.201 3.960 -0.004 0.000 0.288 150 G C -1.883 173.130 174.900 0.187 0.000 1.305 150 G CA -0.809 44.363 45.100 0.120 0.000 0.910 150 G HN 0.633 nan 8.290 nan 0.000 0.518 151 K N -0.301 120.186 120.400 0.145 0.000 2.244 151 K HA 0.723 5.041 4.320 -0.004 0.000 0.260 151 K C -0.777 175.943 176.600 0.199 0.000 0.951 151 K CA -0.702 55.674 56.287 0.147 0.000 0.826 151 K CB 1.987 34.534 32.500 0.078 0.000 1.108 151 K HN 0.467 nan 8.250 nan 0.000 0.433 152 V N 3.738 123.808 119.914 0.259 0.000 2.459 152 V HA 0.431 4.548 4.120 -0.004 0.000 0.295 152 V C -0.564 175.657 176.094 0.213 0.000 1.029 152 V CA -0.633 61.836 62.300 0.282 0.000 0.874 152 V CB 1.489 33.551 31.823 0.400 0.000 0.985 152 V HN 0.874 nan 8.190 nan 0.000 0.438 153 E N 3.357 123.674 120.200 0.194 0.000 2.383 153 E HA 0.613 4.961 4.350 -0.004 0.000 0.275 153 E C -1.326 175.386 176.600 0.188 0.000 0.918 153 E CA -0.784 55.719 56.400 0.172 0.000 0.764 153 E CB 3.488 33.263 29.700 0.125 0.000 1.252 153 E HN 0.624 nan 8.360 nan 0.000 0.449 154 I N 1.289 121.990 120.570 0.219 0.000 2.498 154 I HA 0.415 4.583 4.170 -0.004 0.000 0.290 154 I C -1.031 175.259 176.117 0.289 0.000 1.032 154 I CA -0.204 61.236 61.300 0.232 0.000 1.073 154 I CB 1.719 39.847 38.000 0.215 0.000 1.251 154 I HN 0.610 nan 8.210 nan 0.000 0.426 155 T N 3.863 118.555 114.554 0.230 0.000 2.887 155 T HA 0.484 4.832 4.350 -0.004 0.000 0.288 155 T C -1.349 173.510 174.700 0.265 0.000 1.021 155 T CA -0.485 61.745 62.100 0.217 0.000 1.000 155 T CB 1.552 70.483 68.868 0.104 0.000 1.034 155 T HN 0.516 nan 8.240 nan 0.000 0.467 156 Y N 1.571 121.956 120.300 0.142 0.000 2.376 156 Y HA 0.625 5.173 4.550 -0.004 0.000 0.340 156 Y C -0.904 175.035 175.900 0.065 0.000 0.965 156 Y CA -0.673 57.497 58.100 0.116 0.000 1.078 156 Y CB 2.139 40.700 38.460 0.168 0.000 1.193 156 Y HN 0.856 nan 8.280 nan 0.000 0.452 157 T N 8.714 122.813 114.554 -0.758 0.000 2.930 157 T HA 0.337 4.685 4.350 -0.004 0.000 0.313 157 T C -2.780 171.464 174.700 -0.760 0.000 1.019 157 T CA -1.254 60.475 62.100 -0.619 0.000 1.004 157 T CB 1.038 69.751 68.868 -0.258 0.000 0.987 157 T HN 0.431 nan 8.240 nan 0.000 0.456 158 P HA 0.164 nan 4.420 nan 0.000 0.266 158 P C 0.830 178.031 177.300 -0.165 0.000 1.193 158 P CA -0.003 62.902 63.100 -0.325 0.000 0.770 158 P CB 0.585 32.219 31.700 -0.110 0.000 0.836 159 S N 1.101 116.759 115.700 -0.068 0.000 2.400 159 S HA -0.178 4.290 4.470 -0.004 0.000 0.232 159 S C 1.285 175.863 174.600 -0.037 0.000 1.025 159 S CA 1.770 59.945 58.200 -0.042 0.000 0.993 159 S CB -0.779 62.417 63.200 -0.006 0.000 0.808 159 S HN 0.757 nan 8.310 nan 0.000 0.478 160 D N 0.235 120.618 120.400 -0.029 0.000 2.378 160 D HA 0.115 4.753 4.640 -0.004 0.000 0.227 160 D C 1.278 177.560 176.300 -0.031 0.000 1.012 160 D CA 0.904 54.891 54.000 -0.020 0.000 0.905 160 D CB -0.827 39.968 40.800 -0.008 0.000 0.895 160 D HN 0.367 nan 8.370 nan 0.000 0.532 161 G N -0.115 108.654 108.800 -0.051 0.000 2.189 161 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.267 161 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.267 161 G C 1.154 176.027 174.900 -0.045 0.000 0.975 161 G CA 1.163 46.230 45.100 -0.054 0.000 0.644 161 G HN 0.664 nan 8.290 nan 0.000 0.537 162 T N -2.365 112.167 114.554 -0.037 0.000 3.118 162 T HA 0.383 4.731 4.350 -0.004 0.000 0.260 162 T C 0.783 175.468 174.700 -0.025 0.000 1.139 162 T CA 1.651 63.737 62.100 -0.024 0.000 1.085 162 T CB 0.098 68.960 68.868 -0.011 0.000 0.934 162 T HN 1.508 nan 8.240 nan 0.000 0.518 163 Q N -0.126 119.648 119.800 -0.043 0.000 2.841 163 Q HA 0.426 4.763 4.340 -0.004 0.000 0.309 163 Q C -2.154 173.802 176.000 -0.073 0.000 0.868 163 Q CA -1.171 54.608 55.803 -0.040 0.000 0.760 163 Q CB 1.296 30.025 28.738 -0.014 0.000 1.454 163 Q HN 0.287 nan 8.270 nan 0.000 0.449 164 K N -0.181 120.186 120.400 -0.056 0.000 2.536 164 K HA 0.660 4.978 4.320 -0.004 0.000 0.269 164 K C -1.620 174.962 176.600 -0.030 0.000 0.965 164 K CA -0.612 55.635 56.287 -0.067 0.000 0.860 164 K CB 2.291 34.748 32.500 -0.072 0.000 1.423 164 K HN 0.442 nan 8.250 nan 0.000 0.438 165 V N 0.898 120.812 119.914 -0.000 0.000 2.540 165 V HA 0.441 4.559 4.120 -0.004 0.000 0.302 165 V C -0.647 175.366 176.094 -0.136 0.000 1.035 165 V CA -0.691 61.549 62.300 -0.099 0.000 0.873 165 V CB 1.656 33.420 31.823 -0.097 0.000 0.992 165 V HN 0.872 nan 8.190 nan 0.000 0.428 166 T N 4.384 118.805 114.554 -0.222 0.000 2.792 166 T HA 0.659 5.007 4.350 -0.004 0.000 0.280 166 T C -1.099 173.470 174.700 -0.219 0.000 0.990 166 T CA -0.214 61.816 62.100 -0.116 0.000 0.960 166 T CB 0.686 69.534 68.868 -0.034 0.000 0.939 166 T HN 0.464 nan 8.240 nan 0.000 0.439 167 Y N 1.825 122.172 120.300 0.078 0.000 2.377 167 Y HA 0.551 5.099 4.550 -0.004 0.000 0.339 167 Y C 0.044 175.986 175.900 0.070 0.000 1.011 167 Y CA -1.353 56.790 58.100 0.071 0.000 1.093 167 Y CB 1.079 39.586 38.460 0.079 0.000 1.201 167 Y HN 0.439 nan 8.280 nan 0.000 0.455 168 L N 3.844 125.182 121.223 0.193 0.000 2.433 168 L HA 0.178 4.516 4.340 -0.004 0.000 0.275 168 L C 0.270 177.230 176.870 0.150 0.000 1.128 168 L CA 0.432 55.356 54.840 0.140 0.000 0.875 168 L CB 0.480 42.590 42.059 0.084 0.000 1.171 168 L HN 0.746 nan 8.230 nan 0.000 0.463 169 V N 4.004 124.011 119.914 0.154 0.000 2.346 169 V HA 0.021 4.139 4.120 -0.004 0.000 0.244 169 V C 0.205 176.393 176.094 0.157 0.000 1.037 169 V CA 1.118 63.502 62.300 0.140 0.000 1.029 169 V CB -0.669 31.248 31.823 0.157 0.000 0.663 169 V HN 0.961 nan 8.190 nan 0.000 0.454 170 H N -1.078 117.998 119.070 0.010 0.000 3.121 170 H HA 0.363 4.916 4.556 -0.004 0.000 0.337 170 H C -1.057 174.228 175.328 -0.072 0.000 1.198 170 H CA -0.947 55.033 56.048 -0.112 0.000 1.274 170 H CB 0.868 30.440 29.762 -0.317 0.000 1.954 170 H HN 0.121 nan 8.280 nan 0.000 0.531 171 N N 3.754 121.998 118.700 -0.760 0.000 2.485 171 N HA 0.207 4.944 4.740 -0.004 0.000 0.243 171 N C -1.338 173.684 175.510 -0.814 0.000 0.987 171 N CA -0.370 52.360 53.050 -0.532 0.000 0.940 171 N CB 0.054 38.374 38.487 -0.279 0.000 1.122 171 N HN 0.338 nan 8.380 nan 0.000 0.509 172 F N 2.307 122.086 119.950 -0.285 0.000 2.490 172 F HA 0.111 4.635 4.527 -0.004 0.000 0.357 172 F C 1.514 177.286 175.800 -0.046 0.000 1.166 172 F CA -0.017 57.953 58.000 -0.051 0.000 1.116 172 F CB 0.620 39.670 39.000 0.084 0.000 1.171 172 F HN 0.591 nan 8.300 nan 0.000 0.576 173 E N 0.783 121.021 120.200 0.063 0.000 2.501 173 E HA 0.100 4.447 4.350 -0.004 0.000 0.201 173 E C 0.131 176.782 176.600 0.084 0.000 1.016 173 E CA 0.186 56.620 56.400 0.056 0.000 0.920 173 E CB 0.201 29.902 29.700 0.002 0.000 1.023 173 E HN 0.596 nan 8.360 nan 0.000 0.474 174 E N 1.266 121.551 120.200 0.141 0.000 2.225 174 E HA 0.314 4.662 4.350 -0.004 0.000 0.202 174 E C 1.038 177.708 176.600 0.117 0.000 0.987 174 E CA 0.612 57.086 56.400 0.122 0.000 1.010 174 E CB -0.019 29.772 29.700 0.151 0.000 1.464 174 E HN 0.170 nan 8.360 nan 0.000 0.508 175 G N -0.629 108.266 108.800 0.158 0.000 3.265 175 G HA2 0.566 4.524 3.960 -0.004 0.000 0.171 175 G HA3 0.566 4.524 3.960 -0.004 0.000 0.171 175 G C -0.117 174.846 174.900 0.104 0.000 1.110 175 G CA -0.149 45.012 45.100 0.102 0.000 0.855 175 G HN 0.373 nan 8.290 nan 0.000 0.658 176 G N -2.042 106.770 108.800 0.020 0.000 2.857 176 G HA2 0.733 4.691 3.960 -0.004 0.000 0.217 176 G HA3 0.733 4.691 3.960 -0.004 0.000 0.217 176 G C 0.167 174.997 174.900 -0.117 0.000 1.357 176 G CA 0.107 45.108 45.100 -0.165 0.000 1.033 176 G HN 1.896 nan 8.290 nan 0.000 0.571 177 G N -2.383 106.274 108.800 -0.239 0.000 2.513 177 G HA2 0.549 4.507 3.960 -0.004 0.000 0.182 177 G HA3 0.549 4.507 3.960 -0.004 0.000 0.182 177 G C -1.215 173.597 174.900 -0.148 0.000 1.190 177 G CA 0.648 45.709 45.100 -0.066 0.000 0.987 177 G HN 1.871 nan 8.290 nan 0.000 0.479 178 V N -2.712 117.164 119.914 -0.063 0.000 3.049 178 V HA 1.020 5.138 4.120 -0.004 0.000 0.309 178 V C -0.071 175.911 176.094 -0.187 0.000 1.148 178 V CA -0.188 62.015 62.300 -0.162 0.000 0.990 178 V CB 1.062 32.806 31.823 -0.133 0.000 1.039 178 V HN 2.586 nan 8.190 nan 0.000 0.430 179 A N 4.246 126.760 122.820 -0.510 0.000 2.587 179 A HA 1.047 5.365 4.320 -0.004 0.000 0.293 179 A C -0.776 176.364 177.584 -0.740 0.000 1.087 179 A CA -0.441 51.254 52.037 -0.570 0.000 0.692 179 A CB 2.313 20.995 19.000 -0.530 0.000 1.291 179 A HN 2.053 nan 8.150 nan 0.000 0.407 180 M N 0.280 119.661 119.600 -0.366 0.000 2.578 180 M HA 0.797 5.274 4.480 -0.004 0.000 0.276 180 M C -0.389 175.896 176.300 -0.024 0.000 1.245 180 M CA -0.460 54.729 55.300 -0.185 0.000 0.871 180 M CB 1.981 34.491 32.600 -0.150 0.000 1.722 180 M HN 1.158 nan 8.290 nan 0.000 0.473 181 G N 2.415 111.261 108.800 0.077 0.000 2.542 181 G HA2 0.847 4.804 3.960 -0.004 0.000 0.311 181 G HA3 0.847 4.804 3.960 -0.004 0.000 0.311 181 G C -1.091 173.884 174.900 0.125 0.000 1.298 181 G CA -0.933 44.236 45.100 0.114 0.000 0.973 181 G HN 1.091 nan 8.290 nan 0.000 0.487 182 M N 0.604 120.290 119.600 0.143 0.000 2.813 182 M HA 0.864 5.341 4.480 -0.004 0.000 0.270 182 M C -1.692 174.833 176.300 0.375 0.000 1.267 182 M CA -1.179 54.238 55.300 0.195 0.000 0.822 182 M CB 2.537 35.143 32.600 0.009 0.000 1.671 182 M HN 0.879 nan 8.290 nan 0.000 0.468 183 Y N -1.854 118.607 120.300 0.269 0.000 2.677 183 Y HA 0.796 5.343 4.550 -0.004 0.000 0.334 183 Y C -2.169 173.893 175.900 0.270 0.000 1.196 183 Y CA -0.896 57.379 58.100 0.292 0.000 1.059 183 Y CB 1.355 39.916 38.460 0.169 0.000 1.315 183 Y HN 0.926 nan 8.280 nan 0.000 0.455 184 N N 0.807 119.619 118.700 0.187 0.000 2.732 184 N HA 0.291 5.029 4.740 -0.004 0.000 0.259 184 N C -2.129 173.545 175.510 0.273 0.000 1.402 184 N CA -0.613 52.556 53.050 0.197 0.000 0.829 184 N CB 2.889 41.502 38.487 0.211 0.000 1.495 184 N HN 0.916 nan 8.380 nan 0.000 0.511 185 Q N 0.714 120.683 119.800 0.281 0.000 2.337 185 Q HA 0.394 4.732 4.340 -0.004 0.000 0.266 185 Q C -0.638 175.355 176.000 -0.011 0.000 1.023 185 Q CA -0.480 55.403 55.803 0.132 0.000 0.829 185 Q CB 1.400 30.198 28.738 0.100 0.000 1.306 185 Q HN 0.357 nan 8.270 nan 0.000 0.449 186 D N 2.317 122.692 120.400 -0.042 0.000 2.117 186 D HA -0.161 4.477 4.640 -0.004 0.000 0.197 186 D C 1.224 177.479 176.300 -0.075 0.000 0.987 186 D CA 1.345 55.295 54.000 -0.084 0.000 0.829 186 D CB 0.293 41.059 40.800 -0.057 0.000 0.961 186 D HN 0.530 nan 8.370 nan 0.000 0.460 187 K N 0.609 120.976 120.400 -0.054 0.000 2.026 187 K HA -0.053 4.265 4.320 -0.004 0.000 0.208 187 K C 2.026 178.597 176.600 -0.050 0.000 1.048 187 K CA 1.287 57.547 56.287 -0.046 0.000 0.929 187 K CB -0.771 31.700 32.500 -0.048 0.000 0.713 187 K HN -0.026 nan 8.250 nan 0.000 0.439 188 S N -0.345 115.304 115.700 -0.084 0.000 2.402 188 S HA -0.002 4.465 4.470 -0.004 0.000 0.229 188 S C 1.892 176.528 174.600 0.059 0.000 1.021 188 S CA 1.040 59.230 58.200 -0.018 0.000 0.974 188 S CB -0.279 62.820 63.200 -0.169 0.000 0.800 188 S HN 0.365 nan 8.310 nan 0.000 0.484 189 I N 1.053 121.575 120.570 -0.080 0.000 2.252 189 I HA -0.136 4.032 4.170 -0.004 0.000 0.245 189 I C 2.565 178.604 176.117 -0.130 0.000 1.102 189 I CA 1.321 62.485 61.300 -0.226 0.000 1.385 189 I CB -0.463 37.254 38.000 -0.472 0.000 1.064 189 I HN 0.369 nan 8.210 nan 0.000 0.414 190 E N 0.994 121.128 120.200 -0.111 0.000 2.038 190 E HA -0.247 4.101 4.350 -0.004 0.000 0.195 190 E C 1.806 178.387 176.600 -0.033 0.000 1.000 190 E CA 1.569 57.905 56.400 -0.107 0.000 0.803 190 E CB -0.085 29.606 29.700 -0.015 0.000 0.750 190 E HN 0.410 nan 8.360 nan 0.000 0.448 191 D N 0.226 120.668 120.400 0.069 0.000 2.133 191 D HA -0.183 4.455 4.640 -0.004 0.000 0.195 191 D C 1.683 178.059 176.300 0.127 0.000 0.997 191 D CA 0.797 54.880 54.000 0.138 0.000 0.840 191 D CB -0.348 40.517 40.800 0.107 0.000 0.947 191 D HN 0.097 nan 8.370 nan 0.000 0.452 192 F N 1.675 121.576 119.950 -0.081 0.000 2.161 192 F HA -0.148 4.377 4.527 -0.004 0.000 0.300 192 F C 2.113 177.777 175.800 -0.227 0.000 1.089 192 F CA 1.275 59.224 58.000 -0.086 0.000 1.282 192 F CB -0.533 38.362 39.000 -0.175 0.000 1.010 192 F HN -0.064 nan 8.300 nan 0.000 0.485 193 A N -0.354 121.958 122.820 -0.847 0.000 1.877 193 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 193 A C 2.021 179.107 177.584 -0.830 0.000 1.186 193 A CA 1.907 52.953 52.037 -1.652 0.000 0.620 193 A CB -1.425 16.607 19.000 -1.614 0.000 0.822 193 A HN 0.599 nan 8.150 nan 0.000 0.443 194 H N 0.495 119.391 119.070 -0.290 0.000 2.319 194 H HA -0.130 4.424 4.556 -0.004 0.000 0.299 194 H C 2.698 177.970 175.328 -0.094 0.000 1.092 194 H CA 2.288 58.291 56.048 -0.075 0.000 1.302 194 H CB 0.002 29.803 29.762 0.065 0.000 1.373 194 H HN 0.665 nan 8.280 nan 0.000 0.497 195 S N -0.585 115.169 115.700 0.090 0.000 2.423 195 S HA -0.125 4.342 4.470 -0.004 0.000 0.231 195 S C 2.190 176.883 174.600 0.155 0.000 1.014 195 S CA 1.088 59.394 58.200 0.176 0.000 0.965 195 S CB -0.099 63.281 63.200 0.300 0.000 0.785 195 S HN 0.213 nan 8.310 nan 0.000 0.495 196 S N 1.454 117.094 115.700 -0.100 0.000 2.355 196 S HA 0.123 4.591 4.470 -0.004 0.000 0.222 196 S C 1.408 175.899 174.600 -0.181 0.000 1.031 196 S CA 1.098 59.201 58.200 -0.161 0.000 0.993 196 S CB -0.517 62.409 63.200 -0.458 0.000 0.859 196 S HN 0.533 nan 8.310 nan 0.000 0.453 197 F N 2.011 121.821 119.950 -0.234 0.000 2.146 197 F HA -0.048 4.477 4.527 -0.004 0.000 0.298 197 F C 2.618 178.345 175.800 -0.122 0.000 1.096 197 F CA 0.858 58.705 58.000 -0.255 0.000 1.275 197 F CB -0.858 37.540 39.000 -1.004 0.000 1.008 197 F HN 0.205 nan 8.300 nan 0.000 0.480 198 Q N -0.939 118.862 119.800 0.001 0.000 2.119 198 Q HA -0.236 4.101 4.340 -0.004 0.000 0.201 198 Q C 2.204 178.204 176.000 0.000 0.000 0.972 198 Q CA 1.697 57.539 55.803 0.065 0.000 0.847 198 Q CB -0.357 28.444 28.738 0.106 0.000 0.903 198 Q HN 0.334 nan 8.270 nan 0.000 0.433 199 M N 0.570 120.156 119.600 -0.022 0.000 2.117 199 M HA -0.102 4.375 4.480 -0.004 0.000 0.262 199 M C 1.927 178.158 176.300 -0.115 0.000 1.065 199 M CA 1.842 57.058 55.300 -0.139 0.000 1.114 199 M CB -0.378 32.106 32.600 -0.192 0.000 1.361 199 M HN 0.153 nan 8.290 nan 0.000 0.408 200 A N -0.073 122.743 122.820 -0.006 0.000 1.898 200 A HA -0.082 4.236 4.320 -0.004 0.000 0.216 200 A C 1.998 179.441 177.584 -0.235 0.000 1.181 200 A CA 1.439 53.454 52.037 -0.036 0.000 0.620 200 A CB -0.991 18.100 19.000 0.151 0.000 0.819 200 A HN 0.496 nan 8.150 nan 0.000 0.442 201 L N -0.136 120.946 121.223 -0.235 0.000 2.012 201 L HA -0.135 4.202 4.340 -0.004 0.000 0.210 201 L C 2.781 179.530 176.870 -0.201 0.000 1.073 201 L CA 2.172 56.858 54.840 -0.257 0.000 0.748 201 L CB -1.379 40.641 42.059 -0.065 0.000 0.891 201 L HN 0.407 nan 8.230 nan 0.000 0.431 202 S N -1.072 114.525 115.700 -0.172 0.000 2.383 202 S HA -0.164 4.303 4.470 -0.004 0.000 0.229 202 S C 1.770 176.197 174.600 -0.287 0.000 1.030 202 S CA 1.259 59.343 58.200 -0.193 0.000 1.002 202 S CB 0.020 63.104 63.200 -0.194 0.000 0.829 202 S HN 0.410 nan 8.310 nan 0.000 0.467 203 K N -0.324 119.841 120.400 -0.392 0.000 2.353 203 K HA 0.197 4.515 4.320 -0.004 0.000 0.195 203 K C 1.023 177.229 176.600 -0.657 0.000 1.031 203 K CA 0.576 56.464 56.287 -0.666 0.000 1.079 203 K CB 0.337 32.223 32.500 -1.023 0.000 0.857 203 K HN 0.405 nan 8.250 nan 0.000 0.535 204 G N 2.221 110.805 108.800 -0.360 0.000 2.323 204 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.292 204 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.292 204 G C -0.673 174.245 174.900 0.030 0.000 1.040 204 G CA 0.167 45.150 45.100 -0.194 0.000 0.942 204 G HN 0.139 nan 8.290 nan 0.000 0.506 205 W N -0.487 120.696 121.300 -0.194 0.000 2.781 205 W HA 0.581 5.239 4.660 -0.004 0.000 0.345 205 W C -1.850 174.503 176.519 -0.277 0.000 1.085 205 W CA -3.092 54.143 57.345 -0.184 0.000 1.198 205 W CB 0.882 30.297 29.460 -0.075 0.000 1.423 205 W HN 0.022 nan 8.180 nan 0.000 0.532 206 P HA 0.196 nan 4.420 nan 0.000 0.272 206 P C -0.959 176.220 177.300 -0.201 0.000 1.240 206 P CA -0.205 62.564 63.100 -0.552 0.000 0.791 206 P CB 1.241 32.097 31.700 -1.407 0.000 0.978 207 L N 2.225 123.315 121.223 -0.222 0.000 2.381 207 L HA 0.498 4.836 4.340 -0.004 0.000 0.274 207 L C -1.568 175.122 176.870 -0.299 0.000 0.988 207 L CA -0.800 54.037 54.840 -0.005 0.000 0.824 207 L CB 1.020 43.251 42.059 0.285 0.000 1.263 207 L HN 0.185 nan 8.230 nan 0.000 0.410 208 Y N 5.160 125.559 120.300 0.165 0.000 2.341 208 Y HA 0.603 5.151 4.550 -0.004 0.000 0.338 208 Y C -0.427 175.531 175.900 0.097 0.000 0.965 208 Y CA -0.835 57.270 58.100 0.009 0.000 1.108 208 Y CB 1.818 40.133 38.460 -0.240 0.000 1.180 208 Y HN 0.566 nan 8.280 nan 0.000 0.458 209 L N 3.861 125.184 121.223 0.167 0.000 2.312 209 L HA 0.676 5.014 4.340 -0.004 0.000 0.281 209 L C -0.199 176.623 176.870 -0.080 0.000 1.070 209 L CA -0.157 54.697 54.840 0.023 0.000 0.805 209 L CB 0.998 42.941 42.059 -0.194 0.000 1.174 209 L HN 0.656 nan 8.230 nan 0.000 0.434 210 S N 2.382 118.103 115.700 0.036 0.000 2.482 210 S HA 0.923 5.391 4.470 -0.004 0.000 0.303 210 S C -0.208 174.388 174.600 -0.006 0.000 1.091 210 S CA -0.075 58.094 58.200 -0.051 0.000 1.057 210 S CB 1.513 64.842 63.200 0.214 0.000 1.031 210 S HN 0.939 nan 8.310 nan 0.000 0.485 211 T N -0.995 113.559 114.554 0.000 0.000 2.681 211 T HA 0.666 5.014 4.350 -0.004 0.000 0.296 211 T C -1.007 173.763 174.700 0.116 0.000 1.157 211 T CA -0.829 61.341 62.100 0.117 0.000 1.025 211 T CB 1.513 70.534 68.868 0.254 0.000 1.441 211 T HN 0.497 nan 8.240 nan 0.000 0.504 212 K N 1.192 121.651 120.400 0.098 0.000 3.237 212 K HA 0.313 4.631 4.320 -0.004 0.000 0.197 212 K C 1.288 177.937 176.600 0.083 0.000 1.133 212 K CA -0.376 55.955 56.287 0.073 0.000 0.944 212 K CB -0.471 32.044 32.500 0.025 0.000 0.952 212 K HN 0.584 nan 8.250 nan 0.000 0.515 213 N N -0.449 118.323 118.700 0.121 0.000 2.381 213 N HA -0.172 4.566 4.740 -0.004 0.000 0.182 213 N C 0.942 176.486 175.510 0.056 0.000 1.025 213 N CA 1.790 54.891 53.050 0.086 0.000 0.888 213 N CB -0.222 38.288 38.487 0.038 0.000 0.965 213 N HN 0.357 nan 8.380 nan 0.000 0.438 214 T N -1.218 113.368 114.554 0.054 0.000 2.915 214 T HA 0.024 4.372 4.350 -0.004 0.000 0.269 214 T C 1.891 176.607 174.700 0.026 0.000 1.071 214 T CA 0.672 62.793 62.100 0.035 0.000 1.132 214 T CB -0.012 68.875 68.868 0.032 0.000 0.878 214 T HN 0.084 nan 8.240 nan 0.000 0.479 215 I N 0.356 120.940 120.570 0.024 0.000 2.899 215 I HA 0.314 4.482 4.170 -0.004 0.000 0.257 215 I C 1.277 177.401 176.117 0.011 0.000 1.115 215 I CA 0.368 61.673 61.300 0.009 0.000 1.451 215 I CB -0.635 37.362 38.000 -0.006 0.000 1.251 215 I HN 0.245 nan 8.210 nan 0.000 0.456 216 L N 2.395 123.633 121.223 0.025 0.000 2.466 216 L HA 0.195 4.533 4.340 -0.004 0.000 0.248 216 L C 1.418 178.344 176.870 0.092 0.000 1.240 216 L CA -0.080 54.790 54.840 0.050 0.000 1.180 216 L CB 0.033 42.119 42.059 0.046 0.000 1.413 216 L HN 0.156 nan 8.230 nan 0.000 0.406 217 K N 0.361 120.800 120.400 0.066 0.000 2.147 217 K HA -0.126 4.192 4.320 -0.004 0.000 0.205 217 K C 1.546 178.193 176.600 0.078 0.000 1.049 217 K CA 1.224 57.548 56.287 0.062 0.000 0.936 217 K CB 0.239 32.764 32.500 0.042 0.000 0.722 217 K HN 0.452 nan 8.250 nan 0.000 0.446 218 K N -0.578 119.876 120.400 0.091 0.000 2.190 218 K HA -0.023 4.295 4.320 -0.004 0.000 0.202 218 K C 2.024 178.708 176.600 0.139 0.000 1.045 218 K CA 0.412 56.752 56.287 0.088 0.000 0.976 218 K CB -0.216 32.316 32.500 0.054 0.000 0.849 218 K HN 0.008 nan 8.250 nan 0.000 0.468 219 Y N 3.034 123.372 120.300 0.062 0.000 2.049 219 Y HA -0.291 4.257 4.550 -0.004 0.000 0.277 219 Y C 1.787 177.823 175.900 0.225 0.000 1.143 219 Y CA 2.025 60.198 58.100 0.121 0.000 1.115 219 Y CB -0.123 38.388 38.460 0.084 0.000 0.975 219 Y HN 0.076 nan 8.280 nan 0.000 0.487 220 D N -0.962 119.688 120.400 0.416 0.000 2.224 220 D HA -0.055 4.583 4.640 -0.004 0.000 0.205 220 D C 2.303 178.765 176.300 0.270 0.000 0.965 220 D CA 1.154 55.360 54.000 0.343 0.000 0.852 220 D CB -0.852 40.068 40.800 0.200 0.000 0.947 220 D HN 0.526 nan 8.370 nan 0.000 0.494 221 G N 0.772 109.677 108.800 0.174 0.000 2.442 221 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.219 221 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.219 221 G C 1.781 176.756 174.900 0.126 0.000 1.141 221 G CA 0.754 45.917 45.100 0.105 0.000 0.763 221 G HN 0.197 nan 8.290 nan 0.000 0.554 222 R N -0.414 120.170 120.500 0.140 0.000 2.091 222 R HA -0.019 4.318 4.340 -0.004 0.000 0.238 222 R C 2.218 178.589 176.300 0.119 0.000 1.136 222 R CA 1.357 57.504 56.100 0.078 0.000 0.959 222 R CB -0.576 29.713 30.300 -0.019 0.000 0.856 222 R HN 0.383 nan 8.270 nan 0.000 0.437 223 F N 0.711 120.727 119.950 0.110 0.000 2.051 223 F HA -0.125 4.399 4.527 -0.004 0.000 0.296 223 F C 2.386 178.316 175.800 0.217 0.000 1.122 223 F CA 1.893 60.013 58.000 0.200 0.000 1.201 223 F CB -0.523 38.587 39.000 0.183 0.000 0.978 223 F HN 0.018 nan 8.300 nan 0.000 0.472 224 K N 0.264 120.857 120.400 0.323 0.000 2.052 224 K HA -0.267 4.051 4.320 -0.004 0.000 0.215 224 K C 1.676 178.403 176.600 0.211 0.000 1.053 224 K CA 2.303 58.686 56.287 0.161 0.000 0.934 224 K CB -0.288 32.136 32.500 -0.128 0.000 0.717 224 K HN 0.174 nan 8.250 nan 0.000 0.450 225 D N 0.183 120.678 120.400 0.159 0.000 2.149 225 D HA -0.075 4.563 4.640 -0.004 0.000 0.201 225 D C 1.985 178.370 176.300 0.143 0.000 0.972 225 D CA 0.900 54.977 54.000 0.128 0.000 0.835 225 D CB -0.065 40.781 40.800 0.076 0.000 0.966 225 D HN 0.303 nan 8.370 nan 0.000 0.476 226 I N 0.108 120.764 120.570 0.144 0.000 2.226 226 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 226 I C 2.038 178.224 176.117 0.115 0.000 1.100 226 I CA 0.739 62.089 61.300 0.084 0.000 1.374 226 I CB -0.123 37.880 38.000 0.006 0.000 1.057 226 I HN -0.122 nan 8.210 nan 0.000 0.413 227 F N 0.744 120.727 119.950 0.055 0.000 2.171 227 F HA -0.276 4.249 4.527 -0.004 0.000 0.300 227 F C 2.698 178.599 175.800 0.170 0.000 1.090 227 F CA 1.704 59.744 58.000 0.067 0.000 1.293 227 F CB -0.493 38.501 39.000 -0.010 0.000 1.013 227 F HN 0.079 nan 8.300 nan 0.000 0.486 228 Q N 0.742 120.765 119.800 0.372 0.000 2.049 228 Q HA -0.188 4.150 4.340 -0.004 0.000 0.198 228 Q C 2.219 178.333 176.000 0.190 0.000 0.971 228 Q CA 1.982 57.986 55.803 0.335 0.000 0.833 228 Q CB -0.424 28.488 28.738 0.290 0.000 0.896 228 Q HN 0.589 nan 8.270 nan 0.000 0.434 229 E N -0.188 120.082 120.200 0.116 0.000 2.049 229 E HA -0.243 4.105 4.350 -0.004 0.000 0.198 229 E C 1.941 178.539 176.600 -0.003 0.000 1.007 229 E CA 1.776 58.203 56.400 0.046 0.000 0.809 229 E CB -0.614 29.101 29.700 0.026 0.000 0.749 229 E HN 0.495 nan 8.360 nan 0.000 0.450 230 I N -0.009 120.549 120.570 -0.020 0.000 2.202 230 I HA -0.231 3.936 4.170 -0.004 0.000 0.242 230 I C 2.596 178.597 176.117 -0.194 0.000 1.091 230 I CA 1.254 62.496 61.300 -0.097 0.000 1.368 230 I CB -0.438 37.465 38.000 -0.161 0.000 1.058 230 I HN 0.155 nan 8.210 nan 0.000 0.410 231 Y N 2.184 122.184 120.300 -0.500 0.000 2.069 231 Y HA -0.377 4.171 4.550 -0.004 0.000 0.278 231 Y C 2.197 177.874 175.900 -0.372 0.000 1.175 231 Y CA 2.009 59.610 58.100 -0.831 0.000 1.134 231 Y CB -0.533 37.528 38.460 -0.665 0.000 0.965 231 Y HN 0.209 nan 8.280 nan 0.000 0.498 232 D N -0.401 119.875 120.400 -0.206 0.000 2.219 232 D HA -0.115 4.522 4.640 -0.004 0.000 0.205 232 D C 1.985 178.143 176.300 -0.237 0.000 0.970 232 D CA 1.240 55.105 54.000 -0.226 0.000 0.851 232 D CB -0.080 40.696 40.800 -0.039 0.000 0.943 232 D HN 0.416 nan 8.370 nan 0.000 0.488 233 K N -0.484 119.792 120.400 -0.207 0.000 2.242 233 K HA 0.133 4.451 4.320 -0.004 0.000 0.200 233 K C 1.551 178.008 176.600 -0.238 0.000 1.050 233 K CA 0.492 56.675 56.287 -0.174 0.000 0.981 233 K CB 0.457 32.888 32.500 -0.115 0.000 0.795 233 K HN 0.018 nan 8.250 nan 0.000 0.477 234 Q N -1.921 117.677 119.800 -0.337 0.000 2.157 234 Q HA 0.124 4.461 4.340 -0.004 0.000 0.235 234 Q C 0.027 175.572 176.000 -0.759 0.000 0.803 234 Q CA 0.098 55.589 55.803 -0.521 0.000 0.967 234 Q CB 0.995 29.392 28.738 -0.569 0.000 1.150 234 Q HN 0.214 nan 8.270 nan 0.000 0.482 235 Y N -1.049 119.023 120.300 -0.380 0.000 2.515 235 Y HA 0.211 4.759 4.550 -0.004 0.000 0.267 235 Y C 1.721 177.403 175.900 -0.364 0.000 1.058 235 Y CA -0.340 57.579 58.100 -0.303 0.000 1.231 235 Y CB 0.670 38.872 38.460 -0.430 0.000 1.350 235 Y HN -0.144 nan 8.280 nan 0.000 0.554 236 K N 0.970 121.009 120.400 -0.602 0.000 2.002 236 K HA -0.153 4.165 4.320 -0.004 0.000 0.209 236 K C 1.857 178.380 176.600 -0.129 0.000 1.048 236 K CA 2.103 57.971 56.287 -0.699 0.000 0.930 236 K CB -0.022 32.029 32.500 -0.749 0.000 0.714 236 K HN 0.259 nan 8.250 nan 0.000 0.438 237 S N 1.266 116.910 115.700 -0.094 0.000 2.370 237 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 237 S C 1.916 176.565 174.600 0.082 0.000 1.033 237 S CA 1.360 59.561 58.200 0.001 0.000 1.011 237 S CB -0.498 62.685 63.200 -0.029 0.000 0.852 237 S HN 0.416 nan 8.310 nan 0.000 0.457 238 Q N -0.147 119.719 119.800 0.110 0.000 2.234 238 Q HA -0.063 4.275 4.340 -0.004 0.000 0.206 238 Q C 1.661 177.798 176.000 0.230 0.000 0.980 238 Q CA 1.254 57.154 55.803 0.162 0.000 0.869 238 Q CB -0.331 28.528 28.738 0.202 0.000 0.912 238 Q HN 0.516 nan 8.270 nan 0.000 0.436 239 F N 0.983 120.995 119.950 0.102 0.000 2.179 239 F HA -0.053 4.472 4.527 -0.004 0.000 0.292 239 F C 2.039 177.932 175.800 0.156 0.000 1.089 239 F CA 1.027 59.129 58.000 0.171 0.000 1.295 239 F CB -0.002 39.191 39.000 0.322 0.000 1.041 239 F HN 0.016 nan 8.300 nan 0.000 0.487 240 E N 0.018 120.414 120.200 0.326 0.000 2.110 240 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 240 E C 2.328 179.016 176.600 0.148 0.000 0.988 240 E CA 0.979 57.515 56.400 0.227 0.000 0.804 240 E CB -0.389 29.416 29.700 0.174 0.000 0.745 240 E HN 0.334 nan 8.360 nan 0.000 0.458 241 A N 1.081 123.970 122.820 0.116 0.000 1.986 241 A HA -0.259 4.059 4.320 -0.004 0.000 0.220 241 A C 1.961 179.581 177.584 0.060 0.000 1.171 241 A CA 1.511 53.591 52.037 0.073 0.000 0.640 241 A CB -0.232 18.800 19.000 0.055 0.000 0.811 241 A HN 0.197 nan 8.150 nan 0.000 0.451 242 Q N -1.631 118.204 119.800 0.057 0.000 2.247 242 Q HA 0.077 4.415 4.340 -0.004 0.000 0.211 242 Q C -0.556 175.473 176.000 0.049 0.000 0.861 242 Q CA 0.171 55.985 55.803 0.018 0.000 0.949 242 Q CB 0.433 29.133 28.738 -0.063 0.000 1.115 242 Q HN 0.703 nan 8.270 nan 0.000 0.507 243 K N 0.311 120.780 120.400 0.115 0.000 3.192 243 K HA -0.177 4.141 4.320 -0.004 0.000 0.278 243 K C -0.032 176.687 176.600 0.199 0.000 1.164 243 K CA 0.727 57.122 56.287 0.181 0.000 0.816 243 K CB -2.702 29.889 32.500 0.151 0.000 1.256 243 K HN 0.374 nan 8.250 nan 0.000 0.497 244 I N -2.772 117.876 120.570 0.131 0.000 2.863 244 I HA 0.832 4.999 4.170 -0.004 0.000 0.311 244 I C -0.002 176.325 176.117 0.349 0.000 1.026 244 I CA -1.174 60.101 61.300 -0.041 0.000 1.077 244 I CB 1.087 38.929 38.000 -0.262 0.000 1.262 244 I HN 0.145 nan 8.210 nan 0.000 0.461 245 W N 1.997 123.510 121.300 0.355 0.000 2.962 245 W HA 0.684 5.342 4.660 -0.003 0.000 0.341 245 W C -1.925 174.758 176.519 0.273 0.000 1.155 245 W CA -1.308 56.248 57.345 0.352 0.000 1.165 245 W CB 0.294 29.836 29.460 0.137 0.000 1.435 245 W HN 0.589 nan 8.180 nan 0.000 0.546 246 Y N 2.446 122.790 120.300 0.075 0.000 2.377 246 Y HA 0.596 5.144 4.550 -0.004 0.000 0.339 246 Y C -0.514 175.309 175.900 -0.129 0.000 1.011 246 Y CA -1.380 56.551 58.100 -0.282 0.000 1.093 246 Y CB 1.446 39.312 38.460 -0.991 0.000 1.201 246 Y HN 0.681 nan 8.280 nan 0.000 0.455 247 E N 4.854 124.467 120.200 -0.979 0.000 2.372 247 E HA 0.197 4.545 4.350 -0.004 0.000 0.279 247 E C -1.902 174.286 176.600 -0.687 0.000 0.946 247 E CA -0.987 54.870 56.400 -0.905 0.000 0.769 247 E CB 1.448 31.001 29.700 -0.245 0.000 1.230 247 E HN 0.798 nan 8.360 nan 0.000 0.442 248 H N 2.875 121.619 119.070 -0.544 0.000 2.525 248 H HA 0.462 5.016 4.556 -0.004 0.000 0.339 248 H C -0.906 174.363 175.328 -0.098 0.000 1.109 248 H CA 0.009 55.934 56.048 -0.205 0.000 1.352 248 H CB 1.016 30.728 29.762 -0.083 0.000 1.461 248 H HN 0.532 nan 8.280 nan 0.000 0.533 249 R N 3.648 123.713 120.500 -0.725 0.000 2.771 249 R HA 0.336 4.674 4.340 -0.004 0.000 0.274 249 R C -0.504 175.498 176.300 -0.496 0.000 0.987 249 R CA -1.001 54.849 56.100 -0.417 0.000 0.908 249 R CB 2.173 32.283 30.300 -0.316 0.000 1.213 249 R HN 0.473 nan 8.270 nan 0.000 0.468 250 L N 2.515 123.635 121.223 -0.173 0.000 2.456 250 L HA 0.052 4.389 4.340 -0.004 0.000 0.272 250 L C 1.709 178.526 176.870 -0.088 0.000 1.189 250 L CA 0.030 54.828 54.840 -0.070 0.000 0.846 250 L CB 0.353 42.415 42.059 0.005 0.000 1.111 250 L HN 0.655 nan 8.230 nan 0.000 0.475 251 I N 1.645 122.200 120.570 -0.025 0.000 2.264 251 I HA -0.270 3.898 4.170 -0.004 0.000 0.248 251 I C 1.647 177.774 176.117 0.017 0.000 1.111 251 I CA 1.737 63.053 61.300 0.028 0.000 1.382 251 I CB -0.344 37.702 38.000 0.077 0.000 1.060 251 I HN 0.728 nan 8.210 nan 0.000 0.418 252 D N 0.188 120.588 120.400 -0.000 0.000 2.103 252 D HA -0.262 4.376 4.640 -0.004 0.000 0.190 252 D C 1.918 178.191 176.300 -0.046 0.000 0.997 252 D CA 1.785 55.779 54.000 -0.008 0.000 0.833 252 D CB -0.537 40.256 40.800 -0.012 0.000 0.961 252 D HN 0.475 nan 8.370 nan 0.000 0.447 253 D N -0.698 119.655 120.400 -0.080 0.000 2.117 253 D HA -0.159 4.478 4.640 -0.004 0.000 0.197 253 D C 1.869 178.043 176.300 -0.209 0.000 0.987 253 D CA 0.731 54.654 54.000 -0.128 0.000 0.829 253 D CB -0.132 40.589 40.800 -0.131 0.000 0.961 253 D HN 0.011 nan 8.370 nan 0.000 0.460 254 M N 0.292 119.745 119.600 -0.245 0.000 2.065 254 M HA -0.142 4.335 4.480 -0.004 0.000 0.259 254 M C 2.276 178.346 176.300 -0.384 0.000 1.071 254 M CA 1.962 57.006 55.300 -0.426 0.000 1.109 254 M CB -0.753 31.596 32.600 -0.418 0.000 1.313 254 M HN 0.103 nan 8.290 nan 0.000 0.408 255 V N -1.274 118.567 119.914 -0.121 0.000 2.490 255 V HA -0.096 4.022 4.120 -0.004 0.000 0.250 255 V C 2.269 178.361 176.094 -0.004 0.000 1.061 255 V CA 1.736 64.054 62.300 0.030 0.000 1.064 255 V CB -2.280 29.655 31.823 0.187 0.000 0.670 255 V HN 0.506 nan 8.190 nan 0.000 0.461 256 A N -0.327 122.462 122.820 -0.051 0.000 1.898 256 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 256 A C 2.259 179.793 177.584 -0.084 0.000 1.181 256 A CA 1.649 53.657 52.037 -0.047 0.000 0.620 256 A CB -0.550 18.416 19.000 -0.056 0.000 0.819 256 A HN 0.589 nan 8.150 nan 0.000 0.442 257 Q N -0.359 119.326 119.800 -0.190 0.000 2.084 257 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 257 Q C 2.452 178.329 176.000 -0.205 0.000 0.978 257 Q CA 1.614 57.264 55.803 -0.256 0.000 0.844 257 Q CB -0.719 27.754 28.738 -0.443 0.000 0.898 257 Q HN 0.649 nan 8.270 nan 0.000 0.426 258 A N 0.974 123.651 122.820 -0.238 0.000 1.902 258 A HA -0.214 4.103 4.320 -0.004 0.000 0.217 258 A C 2.163 179.958 177.584 0.352 0.000 1.181 258 A CA 1.872 53.921 52.037 0.019 0.000 0.623 258 A CB -0.527 18.435 19.000 -0.064 0.000 0.818 258 A HN 0.352 nan 8.150 nan 0.000 0.443 259 M N 0.803 120.576 119.600 0.289 0.000 2.149 259 M HA -0.163 4.315 4.480 -0.004 0.000 0.261 259 M C 1.701 178.116 176.300 0.193 0.000 1.064 259 M CA 2.425 57.914 55.300 0.316 0.000 1.102 259 M CB -0.364 32.313 32.600 0.129 0.000 1.369 259 M HN 0.489 nan 8.290 nan 0.000 0.408 260 K N -1.031 119.441 120.400 0.121 0.000 2.410 260 K HA 0.236 4.554 4.320 -0.004 0.000 0.200 260 K C 0.495 177.161 176.600 0.110 0.000 1.023 260 K CA 0.015 56.336 56.287 0.056 0.000 1.149 260 K CB -0.049 32.449 32.500 -0.003 0.000 0.859 260 K HN 0.204 nan 8.250 nan 0.000 0.514 261 S N 1.837 117.682 115.700 0.242 0.000 2.624 261 S HA -0.010 4.457 4.470 -0.004 0.000 0.263 261 S C 0.965 175.751 174.600 0.309 0.000 1.287 261 S CA -0.473 57.874 58.200 0.244 0.000 0.990 261 S CB 0.863 64.251 63.200 0.312 0.000 0.950 261 S HN 0.492 nan 8.310 nan 0.000 0.561 262 E N 1.681 122.011 120.200 0.216 0.000 2.479 262 E HA 0.249 4.597 4.350 -0.004 0.000 0.193 262 E C 1.014 177.693 176.600 0.133 0.000 1.049 262 E CA 0.501 57.008 56.400 0.178 0.000 0.870 262 E CB -1.013 28.745 29.700 0.097 0.000 0.944 262 E HN 0.988 nan 8.360 nan 0.000 0.492 263 G N 0.536 109.391 108.800 0.092 0.000 2.693 263 G HA2 0.026 3.984 3.960 -0.004 0.000 0.226 263 G HA3 0.026 3.984 3.960 -0.004 0.000 0.226 263 G C 0.629 175.371 174.900 -0.263 0.000 1.354 263 G CA 0.474 45.438 45.100 -0.225 0.000 0.873 263 G HN 1.213 nan 8.290 nan 0.000 0.562 264 G N -2.320 106.055 108.800 -0.709 0.000 2.270 264 G HA2 0.447 4.405 3.960 -0.004 0.000 0.224 264 G HA3 0.447 4.405 3.960 -0.004 0.000 0.224 264 G C 0.072 174.486 174.900 -0.811 0.000 1.079 264 G CA 0.873 45.285 45.100 -1.145 0.000 0.807 264 G HN 2.419 nan 8.290 nan 0.000 0.492 265 F N -1.957 117.728 119.950 -0.442 0.000 2.693 265 F HA 0.802 5.327 4.527 -0.003 0.000 0.309 265 F C -0.680 175.304 175.800 0.306 0.000 1.129 265 F CA -2.464 55.566 58.000 0.049 0.000 0.948 265 F CB 0.698 39.794 39.000 0.159 0.000 1.315 265 F HN -0.015 nan 8.300 nan 0.000 0.447 266 I N 2.202 123.117 120.570 0.575 0.000 2.395 266 I HA 0.122 4.290 4.170 -0.004 0.000 0.289 266 I C -0.951 175.579 176.117 0.689 0.000 1.023 266 I CA -0.832 60.774 61.300 0.510 0.000 1.350 266 I CB 0.904 39.125 38.000 0.368 0.000 1.409 266 I HN 0.774 nan 8.210 nan 0.000 0.507 267 W N 7.529 129.075 121.300 0.410 0.000 2.338 267 W HA 0.687 5.345 4.660 -0.004 0.000 0.315 267 W C -0.631 176.054 176.519 0.277 0.000 1.005 267 W CA -1.810 55.768 57.345 0.390 0.000 1.380 267 W CB 1.165 30.858 29.460 0.388 0.000 1.235 267 W HN 0.589 nan 8.180 nan 0.000 0.409 268 A N 4.692 127.855 122.820 0.573 0.000 2.409 268 A HA 0.612 4.930 4.320 -0.004 0.000 0.262 268 A C -0.618 177.223 177.584 0.428 0.000 1.113 268 A CA 0.110 52.390 52.037 0.405 0.000 0.790 268 A CB 0.229 19.281 19.000 0.087 0.000 1.046 268 A HN 0.589 nan 8.150 nan 0.000 0.496 269 C N 2.549 122.088 119.300 0.399 0.000 2.712 269 C HA 0.481 4.938 4.460 -0.004 0.000 0.308 269 C C 0.339 175.382 174.990 0.088 0.000 1.201 269 C CA -1.002 58.088 59.018 0.121 0.000 1.554 269 C CB 1.877 29.503 27.740 -0.189 0.000 2.117 269 C HN 0.938 nan 8.230 nan 0.000 0.480 270 K N 1.720 122.093 120.400 -0.046 0.000 2.276 270 K HA 0.034 4.351 4.320 -0.004 0.000 0.259 270 K C 0.931 177.437 176.600 -0.156 0.000 1.001 270 K CA -0.155 56.039 56.287 -0.156 0.000 0.927 270 K CB 0.500 32.851 32.500 -0.249 0.000 0.969 270 K HN 0.583 nan 8.250 nan 0.000 0.490 271 N N 1.103 119.725 118.700 -0.130 0.000 2.061 271 N HA -0.235 4.503 4.740 -0.004 0.000 0.193 271 N C 1.671 177.019 175.510 -0.271 0.000 1.030 271 N CA 1.591 54.501 53.050 -0.234 0.000 0.856 271 N CB -0.349 38.094 38.487 -0.074 0.000 1.023 271 N HN 0.556 nan 8.380 nan 0.000 0.424 272 Y N 1.527 121.696 120.300 -0.219 0.000 2.145 272 Y HA -0.162 4.385 4.550 -0.004 0.000 0.286 272 Y C 1.888 177.654 175.900 -0.224 0.000 1.145 272 Y CA 1.851 59.833 58.100 -0.197 0.000 1.148 272 Y CB -0.393 37.972 38.460 -0.159 0.000 0.981 272 Y HN 0.091 nan 8.280 nan 0.000 0.507 273 D N -0.531 119.783 120.400 -0.144 0.000 2.117 273 D HA -0.148 4.490 4.640 -0.004 0.000 0.197 273 D C 2.338 178.412 176.300 -0.377 0.000 0.987 273 D CA 1.508 55.380 54.000 -0.214 0.000 0.829 273 D CB -0.841 39.907 40.800 -0.086 0.000 0.961 273 D HN 0.538 nan 8.370 nan 0.000 0.460 274 G N 0.779 109.319 108.800 -0.434 0.000 2.418 274 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.217 274 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.217 274 G C 1.444 176.104 174.900 -0.401 0.000 1.158 274 G CA 0.935 45.778 45.100 -0.428 0.000 0.771 274 G HN 0.185 nan 8.290 nan 0.000 0.545 275 D N 0.222 120.269 120.400 -0.589 0.000 2.117 275 D HA -0.095 4.542 4.640 -0.004 0.000 0.197 275 D C 2.580 178.709 176.300 -0.285 0.000 0.987 275 D CA 1.006 54.790 54.000 -0.359 0.000 0.829 275 D CB -0.229 40.383 40.800 -0.314 0.000 0.961 275 D HN 0.196 nan 8.370 nan 0.000 0.460 276 V N 0.613 120.289 119.914 -0.396 0.000 2.446 276 V HA -0.103 4.015 4.120 -0.004 0.000 0.244 276 V C 2.523 178.500 176.094 -0.195 0.000 1.039 276 V CA 0.993 63.102 62.300 -0.318 0.000 1.045 276 V CB -0.235 31.321 31.823 -0.445 0.000 0.681 276 V HN 0.173 nan 8.190 nan 0.000 0.459 277 Q N 0.592 120.253 119.800 -0.232 0.000 2.119 277 Q HA -0.130 4.207 4.340 -0.004 0.000 0.201 277 Q C 2.569 178.486 176.000 -0.139 0.000 0.972 277 Q CA 1.852 57.544 55.803 -0.184 0.000 0.847 277 Q CB -0.786 27.710 28.738 -0.403 0.000 0.903 277 Q HN 0.791 nan 8.270 nan 0.000 0.433 278 S N 1.105 116.705 115.700 -0.166 0.000 2.383 278 S HA -0.176 4.292 4.470 -0.004 0.000 0.229 278 S C 1.450 176.045 174.600 -0.008 0.000 1.030 278 S CA 1.359 59.514 58.200 -0.075 0.000 1.002 278 S CB -0.167 63.002 63.200 -0.051 0.000 0.829 278 S HN 0.206 nan 8.310 nan 0.000 0.467 279 D N 1.297 121.685 120.400 -0.020 0.000 2.117 279 D HA -0.057 4.581 4.640 -0.004 0.000 0.197 279 D C 2.198 178.529 176.300 0.052 0.000 0.987 279 D CA 1.423 55.431 54.000 0.014 0.000 0.829 279 D CB -0.585 40.209 40.800 -0.011 0.000 0.961 279 D HN 0.515 nan 8.370 nan 0.000 0.460 280 S N -0.006 115.726 115.700 0.053 0.000 2.356 280 S HA -0.119 4.349 4.470 -0.004 0.000 0.223 280 S C 2.172 176.903 174.600 0.217 0.000 1.032 280 S CA 0.939 59.208 58.200 0.114 0.000 1.005 280 S CB -0.207 63.064 63.200 0.118 0.000 0.867 280 S HN 0.017 nan 8.310 nan 0.000 0.449 281 V N 2.126 122.172 119.914 0.220 0.000 2.307 281 V HA -0.088 4.030 4.120 -0.004 0.000 0.245 281 V C 2.882 179.217 176.094 0.401 0.000 1.045 281 V CA 1.677 64.172 62.300 0.325 0.000 1.024 281 V CB -1.398 30.511 31.823 0.144 0.000 0.651 281 V HN 0.606 nan 8.190 nan 0.000 0.449 282 A N -0.416 122.542 122.820 0.230 0.000 1.917 282 A HA -0.353 3.965 4.320 -0.004 0.000 0.219 282 A C 2.171 179.883 177.584 0.213 0.000 1.182 282 A CA 2.512 54.664 52.037 0.193 0.000 0.633 282 A CB -0.578 18.479 19.000 0.095 0.000 0.819 282 A HN 0.554 nan 8.150 nan 0.000 0.448 283 Q N -0.396 119.507 119.800 0.172 0.000 2.123 283 Q HA 0.023 4.360 4.340 -0.004 0.000 0.199 283 Q C 1.950 178.029 176.000 0.132 0.000 0.966 283 Q CA 1.881 57.757 55.803 0.121 0.000 0.845 283 Q CB -0.907 27.875 28.738 0.073 0.000 0.907 283 Q HN 0.504 nan 8.270 nan 0.000 0.439 284 G N -1.074 107.846 108.800 0.200 0.000 2.422 284 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.218 284 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.218 284 G C 0.907 175.841 174.900 0.056 0.000 1.146 284 G CA 0.807 45.946 45.100 0.066 0.000 0.769 284 G HN 0.421 nan 8.290 nan 0.000 0.547 285 Y N 0.478 120.940 120.300 0.270 0.000 2.352 285 Y HA 0.201 4.749 4.550 -0.004 0.000 0.292 285 Y C 2.368 178.320 175.900 0.086 0.000 1.136 285 Y CA 1.179 59.402 58.100 0.205 0.000 1.227 285 Y CB 0.369 38.941 38.460 0.185 0.000 0.991 285 Y HN 0.339 nan 8.280 nan 0.000 0.545 286 G N -2.200 106.713 108.800 0.190 0.000 4.460 286 G HA2 0.016 3.974 3.960 -0.004 0.000 0.182 286 G HA3 0.016 3.974 3.960 -0.004 0.000 0.182 286 G C -0.306 174.624 174.900 0.050 0.000 1.512 286 G CA 0.117 45.272 45.100 0.091 0.000 0.856 286 G HN 0.232 nan 8.290 nan 0.000 0.289 287 S N -0.573 115.156 115.700 0.049 0.000 2.533 287 S HA 0.559 5.026 4.470 -0.004 0.000 0.271 287 S C 0.989 175.595 174.600 0.011 0.000 1.143 287 S CA -0.255 57.950 58.200 0.007 0.000 0.891 287 S CB 1.288 64.467 63.200 -0.035 0.000 1.105 287 S HN 0.503 nan 8.310 nan 0.000 0.468 288 L N 3.220 124.441 121.223 -0.005 0.000 2.189 288 L HA -0.063 4.275 4.340 -0.004 0.000 0.214 288 L C 2.511 179.374 176.870 -0.012 0.000 1.097 288 L CA 1.831 56.674 54.840 0.004 0.000 0.764 288 L CB -0.741 41.306 42.059 -0.020 0.000 0.900 288 L HN 0.960 nan 8.230 nan 0.000 0.436 289 G N -0.723 108.018 108.800 -0.098 0.000 2.471 289 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.219 289 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.219 289 G C 1.030 175.917 174.900 -0.021 0.000 1.125 289 G CA 0.232 45.270 45.100 -0.103 0.000 0.775 289 G HN 0.163 nan 8.290 nan 0.000 0.548 290 M N 0.542 120.121 119.600 -0.035 0.000 2.986 290 M HA 0.555 5.033 4.480 -0.004 0.000 0.241 290 M C -0.467 175.769 176.300 -0.107 0.000 1.191 290 M CA -0.043 55.200 55.300 -0.094 0.000 1.143 290 M CB 0.250 32.801 32.600 -0.082 0.000 1.242 290 M HN 0.190 nan 8.290 nan 0.000 0.543 291 M N 1.394 120.942 119.600 -0.087 0.000 2.365 291 M HA 0.454 4.932 4.480 -0.004 0.000 0.287 291 M C -0.723 175.553 176.300 -0.040 0.000 1.154 291 M CA -0.182 55.076 55.300 -0.070 0.000 0.941 291 M CB 2.355 34.951 32.600 -0.007 0.000 1.704 291 M HN 0.463 nan 8.290 nan 0.000 0.479 292 T N 0.392 114.928 114.554 -0.031 0.000 2.912 292 T HA 0.791 5.139 4.350 -0.004 0.000 0.280 292 T C -0.369 174.353 174.700 0.036 0.000 0.989 292 T CA -0.706 61.427 62.100 0.054 0.000 0.995 292 T CB 1.618 70.558 68.868 0.119 0.000 1.077 292 T HN 0.697 nan 8.240 nan 0.000 0.531 293 S N 0.371 116.098 115.700 0.044 0.000 2.616 293 S HA 0.519 4.987 4.470 -0.004 0.000 0.276 293 S C -1.637 172.962 174.600 -0.002 0.000 1.159 293 S CA -0.740 57.461 58.200 0.002 0.000 1.000 293 S CB 0.568 63.746 63.200 -0.036 0.000 1.117 293 S HN 0.801 nan 8.310 nan 0.000 0.464 294 V N 4.942 124.860 119.914 0.008 0.000 2.638 294 V HA 0.580 4.698 4.120 -0.004 0.000 0.306 294 V C -0.423 175.651 176.094 -0.033 0.000 1.052 294 V CA -0.876 61.423 62.300 -0.002 0.000 0.885 294 V CB 1.722 33.567 31.823 0.037 0.000 0.999 294 V HN 0.831 nan 8.190 nan 0.000 0.424 295 L N 6.064 127.239 121.223 -0.081 0.000 2.315 295 L HA 0.526 4.864 4.340 -0.004 0.000 0.283 295 L C -0.345 176.493 176.870 -0.053 0.000 1.089 295 L CA 0.468 55.245 54.840 -0.104 0.000 0.833 295 L CB 1.134 43.119 42.059 -0.123 0.000 1.170 295 L HN 0.481 nan 8.230 nan 0.000 0.442 296 V N 5.677 125.595 119.914 0.006 0.000 2.328 296 V HA 0.281 4.398 4.120 -0.004 0.000 0.278 296 V C 0.220 176.337 176.094 0.038 0.000 1.021 296 V CA -0.636 61.694 62.300 0.050 0.000 0.838 296 V CB 0.854 32.807 31.823 0.217 0.000 0.999 296 V HN 0.904 nan 8.190 nan 0.000 0.447 297 C N 7.036 126.338 119.300 0.003 0.000 2.595 297 C HA 0.263 4.721 4.460 -0.004 0.000 0.384 297 C C -0.381 174.631 174.990 0.038 0.000 1.289 297 C CA -0.732 58.293 59.018 0.011 0.000 2.372 297 C CB 0.785 28.520 27.740 -0.009 0.000 2.593 297 C HN 0.706 nan 8.230 nan 0.000 0.639 298 P HA -0.075 nan 4.420 nan 0.000 0.223 298 P C 0.848 178.164 177.300 0.028 0.000 1.151 298 P CA 1.190 64.316 63.100 0.043 0.000 0.787 298 P CB -0.149 31.570 31.700 0.032 0.000 0.788 299 D N -0.985 119.427 120.400 0.021 0.000 2.392 299 D HA -0.041 4.597 4.640 -0.004 0.000 0.228 299 D C 1.646 177.964 176.300 0.030 0.000 1.003 299 D CA 1.005 55.015 54.000 0.018 0.000 0.917 299 D CB -0.967 39.841 40.800 0.013 0.000 0.890 299 D HN 0.245 nan 8.370 nan 0.000 0.532 300 G N 1.260 110.086 108.800 0.042 0.000 2.855 300 G HA2 -0.494 3.463 3.960 -0.004 0.000 0.231 300 G HA3 -0.494 3.463 3.960 -0.004 0.000 0.231 300 G C 1.326 176.282 174.900 0.094 0.000 1.242 300 G CA 0.650 45.785 45.100 0.059 0.000 0.789 300 G HN 0.466 nan 8.290 nan 0.000 0.517 301 K N 0.432 120.887 120.400 0.093 0.000 2.097 301 K HA 0.106 4.424 4.320 -0.004 0.000 0.205 301 K C 0.959 177.686 176.600 0.213 0.000 1.050 301 K CA 1.367 57.746 56.287 0.154 0.000 0.938 301 K CB -0.088 32.467 32.500 0.092 0.000 0.718 301 K HN 0.450 nan 8.250 nan 0.000 0.442 302 T N 0.399 114.993 114.554 0.066 0.000 2.902 302 T HA 0.467 4.814 4.350 -0.004 0.000 0.283 302 T C -0.934 173.692 174.700 -0.124 0.000 1.009 302 T CA -0.605 61.496 62.100 0.001 0.000 1.051 302 T CB 2.132 70.999 68.868 -0.001 0.000 0.999 302 T HN -0.261 nan 8.240 nan 0.000 0.474 303 V N 2.209 122.026 119.914 -0.161 0.000 2.891 303 V HA 0.468 4.586 4.120 -0.004 0.000 0.304 303 V C -0.854 175.167 176.094 -0.123 0.000 1.171 303 V CA -0.806 61.363 62.300 -0.219 0.000 0.943 303 V CB 2.257 33.788 31.823 -0.486 0.000 1.037 303 V HN 0.863 nan 8.190 nan 0.000 0.427 304 E N 2.844 122.980 120.200 -0.107 0.000 2.224 304 E HA 0.762 5.110 4.350 -0.004 0.000 0.265 304 E C -0.976 175.573 176.600 -0.086 0.000 0.878 304 E CA -0.507 55.837 56.400 -0.094 0.000 0.759 304 E CB 2.101 31.740 29.700 -0.101 0.000 1.164 304 E HN 0.867 nan 8.360 nan 0.000 0.414 305 A N 4.212 126.987 122.820 -0.075 0.000 2.340 305 A HA 0.713 5.030 4.320 -0.004 0.000 0.331 305 A C -0.774 176.781 177.584 -0.048 0.000 1.140 305 A CA -0.510 51.498 52.037 -0.048 0.000 0.801 305 A CB 0.914 19.899 19.000 -0.026 0.000 1.234 305 A HN 0.745 nan 8.150 nan 0.000 0.469 306 E N 0.175 120.359 120.200 -0.027 0.000 2.437 306 E HA 0.640 4.988 4.350 -0.004 0.000 0.280 306 E C -0.723 175.860 176.600 -0.028 0.000 1.044 306 E CA -1.052 55.324 56.400 -0.041 0.000 0.826 306 E CB 1.445 31.080 29.700 -0.107 0.000 1.358 306 E HN 0.902 nan 8.360 nan 0.000 0.459 307 A N 0.515 123.283 122.820 -0.086 0.000 2.362 307 A HA 0.574 4.892 4.320 -0.004 0.000 0.276 307 A C 0.854 178.265 177.584 -0.289 0.000 1.153 307 A CA 0.187 52.088 52.037 -0.227 0.000 0.813 307 A CB 0.523 19.250 19.000 -0.456 0.000 1.081 307 A HN 0.769 nan 8.150 nan 0.000 0.507 308 A N 2.435 125.139 122.820 -0.194 0.000 2.014 308 A HA 0.149 4.467 4.320 -0.004 0.000 0.218 308 A C 1.060 178.585 177.584 -0.099 0.000 1.163 308 A CA 1.460 53.432 52.037 -0.108 0.000 0.652 308 A CB -0.917 18.068 19.000 -0.025 0.000 0.808 308 A HN 1.080 nan 8.150 nan 0.000 0.449 309 H N -2.204 116.857 119.070 -0.015 0.000 2.548 309 H HA 0.602 5.155 4.556 -0.004 0.000 0.366 309 H C 1.007 176.314 175.328 -0.034 0.000 1.433 309 H CA -0.488 55.545 56.048 -0.025 0.000 1.443 309 H CB -0.106 29.639 29.762 -0.029 0.000 1.594 309 H HN 0.134 nan 8.280 nan 0.000 0.608 310 G N -1.389 107.495 108.800 0.139 0.000 2.504 310 G HA2 0.221 4.179 3.960 -0.004 0.000 0.257 310 G HA3 0.221 4.179 3.960 -0.004 0.000 0.257 310 G C 0.703 175.657 174.900 0.090 0.000 1.451 310 G CA -0.171 44.962 45.100 0.056 0.000 1.059 310 G HN 0.933 nan 8.290 nan 0.000 0.550 311 T N -2.737 111.828 114.554 0.018 0.000 3.107 311 T HA 0.188 4.536 4.350 -0.004 0.000 0.249 311 T C 0.719 175.416 174.700 -0.006 0.000 1.096 311 T CA 0.512 62.605 62.100 -0.011 0.000 1.012 311 T CB -0.303 68.520 68.868 -0.074 0.000 0.977 311 T HN 1.337 nan 8.240 nan 0.000 0.527 312 V N 1.421 121.329 119.914 -0.010 0.000 5.820 312 V HA -0.261 3.857 4.120 -0.004 0.000 0.300 312 V C 1.844 177.937 176.094 -0.002 0.000 0.585 312 V CA 0.970 63.212 62.300 -0.097 0.000 0.629 312 V CB -3.605 28.078 31.823 -0.234 0.000 0.291 312 V HN 0.802 nan 8.190 nan 0.000 0.887 313 T N -0.800 113.785 114.554 0.052 0.000 2.881 313 T HA -0.165 4.182 4.350 -0.004 0.000 0.270 313 T C 1.716 176.540 174.700 0.208 0.000 1.068 313 T CA 1.988 64.179 62.100 0.152 0.000 1.131 313 T CB -0.078 68.865 68.868 0.125 0.000 0.871 313 T HN 0.708 nan 8.240 nan 0.000 0.479 314 R N -0.381 120.206 120.500 0.146 0.000 2.091 314 R HA -0.035 4.302 4.340 -0.004 0.000 0.238 314 R C 2.532 179.010 176.300 0.298 0.000 1.136 314 R CA 2.128 58.345 56.100 0.194 0.000 0.959 314 R CB -0.390 30.020 30.300 0.183 0.000 0.856 314 R HN 0.677 nan 8.270 nan 0.000 0.437 315 H N -2.241 116.895 119.070 0.111 0.000 2.462 315 H HA -0.129 4.424 4.556 -0.004 0.000 0.292 315 H C 1.500 176.940 175.328 0.187 0.000 1.049 315 H CA 0.935 57.052 56.048 0.116 0.000 1.334 315 H CB 0.114 29.927 29.762 0.084 0.000 1.404 315 H HN 0.244 nan 8.280 nan 0.000 0.544 316 Y N 1.980 122.411 120.300 0.218 0.000 2.293 316 Y HA -0.139 4.408 4.550 -0.004 0.000 0.291 316 Y C 2.228 178.257 175.900 0.215 0.000 1.137 316 Y CA 0.788 59.004 58.100 0.193 0.000 1.202 316 Y CB 0.033 38.565 38.460 0.119 0.000 0.990 316 Y HN -0.071 nan 8.280 nan 0.000 0.537 317 R N -0.110 120.481 120.500 0.151 0.000 2.081 317 R HA -0.163 4.174 4.340 -0.004 0.000 0.235 317 R C 2.227 178.529 176.300 0.003 0.000 1.131 317 R CA 1.854 57.981 56.100 0.044 0.000 0.960 317 R CB -0.866 29.490 30.300 0.092 0.000 0.856 317 R HN 0.471 nan 8.270 nan 0.000 0.436 318 M N -1.062 118.572 119.600 0.057 0.000 2.156 318 M HA -0.150 4.328 4.480 -0.004 0.000 0.264 318 M C 2.075 178.385 176.300 0.016 0.000 1.067 318 M CA 1.334 56.653 55.300 0.031 0.000 1.131 318 M CB -0.481 32.141 32.600 0.037 0.000 1.368 318 M HN 0.009 nan 8.290 nan 0.000 0.416 319 Y N 1.629 121.899 120.300 -0.051 0.000 2.102 319 Y HA -0.368 4.180 4.550 -0.004 0.000 0.280 319 Y C 2.382 178.205 175.900 -0.129 0.000 1.178 319 Y CA 2.123 60.187 58.100 -0.059 0.000 1.146 319 Y CB -0.337 38.093 38.460 -0.050 0.000 0.968 319 Y HN 0.263 nan 8.280 nan 0.000 0.504 320 Q N -0.193 119.515 119.800 -0.153 0.000 2.124 320 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 320 Q C 1.802 177.714 176.000 -0.146 0.000 0.977 320 Q CA 1.467 57.158 55.803 -0.187 0.000 0.850 320 Q CB -0.154 28.447 28.738 -0.228 0.000 0.901 320 Q HN 0.430 nan 8.270 nan 0.000 0.429 321 K N -0.488 119.845 120.400 -0.112 0.000 2.555 321 K HA 0.002 4.320 4.320 -0.004 0.000 0.193 321 K C 1.006 177.547 176.600 -0.098 0.000 1.032 321 K CA 0.751 56.990 56.287 -0.080 0.000 1.004 321 K CB 0.308 32.780 32.500 -0.047 0.000 0.804 321 K HN 0.419 nan 8.250 nan 0.000 0.496 322 G N 1.828 110.529 108.800 -0.165 0.000 2.184 322 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.264 322 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.264 322 G C -0.030 174.799 174.900 -0.118 0.000 0.975 322 G CA 0.251 45.247 45.100 -0.173 0.000 0.642 322 G HN 0.428 nan 8.290 nan 0.000 0.536 323 Q N 0.666 120.416 119.800 -0.083 0.000 2.417 323 Q HA 0.457 4.795 4.340 -0.004 0.000 0.241 323 Q C 0.780 176.778 176.000 -0.003 0.000 1.008 323 Q CA 0.205 55.989 55.803 -0.031 0.000 0.901 323 Q CB 0.628 29.358 28.738 -0.013 0.000 1.259 323 Q HN 0.768 nan 8.270 nan 0.000 0.489 324 E N 0.224 120.450 120.200 0.042 0.000 2.349 324 E HA 0.350 4.698 4.350 -0.004 0.000 0.262 324 E C -0.813 175.854 176.600 0.113 0.000 1.088 324 E CA -0.601 55.865 56.400 0.109 0.000 0.899 324 E CB 1.002 30.776 29.700 0.124 0.000 1.044 324 E HN 0.584 nan 8.360 nan 0.000 0.420 325 T N -1.013 113.634 114.554 0.156 0.000 2.933 325 T HA 0.395 4.742 4.350 -0.004 0.000 0.305 325 T C -0.778 173.969 174.700 0.079 0.000 1.092 325 T CA -1.012 61.139 62.100 0.085 0.000 1.008 325 T CB 1.660 70.612 68.868 0.140 0.000 1.102 325 T HN 0.333 nan 8.240 nan 0.000 0.469 326 S N 1.459 117.159 115.700 0.001 0.000 2.530 326 S HA 0.672 5.140 4.470 -0.004 0.000 0.322 326 S C -0.814 173.786 174.600 -0.000 0.000 1.085 326 S CA -0.384 57.821 58.200 0.008 0.000 1.096 326 S CB 0.465 63.647 63.200 -0.030 0.000 0.988 326 S HN 0.861 nan 8.310 nan 0.000 0.466 327 T N 4.848 119.428 114.554 0.043 0.000 2.879 327 T HA 0.331 4.678 4.350 -0.004 0.000 0.290 327 T C -0.505 174.184 174.700 -0.017 0.000 0.993 327 T CA -0.729 61.425 62.100 0.091 0.000 0.975 327 T CB 1.035 69.993 68.868 0.150 0.000 0.981 327 T HN 0.599 nan 8.240 nan 0.000 0.439 328 N N 4.341 122.992 118.700 -0.081 0.000 2.452 328 N HA 0.127 4.864 4.740 -0.004 0.000 0.266 328 N C -1.564 173.956 175.510 0.017 0.000 1.175 328 N CA -1.608 51.381 53.050 -0.102 0.000 0.945 328 N CB 1.317 39.719 38.487 -0.142 0.000 1.063 328 N HN 0.305 nan 8.380 nan 0.000 0.472 329 P HA 0.084 nan 4.420 nan 0.000 0.261 329 P C 1.434 178.889 177.300 0.259 0.000 1.268 329 P CA 0.009 63.240 63.100 0.219 0.000 0.833 329 P CB 0.643 32.496 31.700 0.255 0.000 1.231 330 I N 0.831 121.541 120.570 0.233 0.000 2.226 330 I HA -0.185 3.983 4.170 -0.004 0.000 0.245 330 I C 2.446 178.715 176.117 0.253 0.000 1.100 330 I CA 1.450 62.896 61.300 0.243 0.000 1.374 330 I CB -1.672 36.402 38.000 0.124 0.000 1.057 330 I HN -0.047 nan 8.210 nan 0.000 0.413 331 A N 0.724 123.674 122.820 0.217 0.000 1.865 331 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 331 A C 2.608 180.383 177.584 0.319 0.000 1.191 331 A CA 2.396 54.580 52.037 0.245 0.000 0.623 331 A CB -0.919 18.286 19.000 0.342 0.000 0.826 331 A HN 0.427 nan 8.150 nan 0.000 0.444 332 S N -0.124 115.800 115.700 0.373 0.000 2.365 332 S HA -0.187 4.281 4.470 -0.004 0.000 0.225 332 S C 1.810 176.658 174.600 0.412 0.000 1.039 332 S CA 1.715 60.172 58.200 0.429 0.000 1.033 332 S CB -0.585 62.896 63.200 0.467 0.000 0.887 332 S HN 0.536 nan 8.310 nan 0.000 0.447 333 I N 0.143 120.923 120.570 0.350 0.000 2.226 333 I HA -0.175 3.993 4.170 -0.004 0.000 0.245 333 I C 1.810 178.122 176.117 0.325 0.000 1.100 333 I CA 1.217 62.691 61.300 0.289 0.000 1.374 333 I CB -0.360 37.785 38.000 0.241 0.000 1.057 333 I HN 0.189 nan 8.210 nan 0.000 0.413 334 F N 1.014 121.049 119.950 0.142 0.000 2.451 334 F HA -0.106 4.420 4.527 -0.003 0.000 0.299 334 F C 2.452 178.320 175.800 0.113 0.000 1.101 334 F CA 0.841 58.905 58.000 0.106 0.000 1.436 334 F CB -0.773 38.271 39.000 0.073 0.000 1.074 334 F HN 0.004 nan 8.300 nan 0.000 0.553 335 A N -0.797 122.192 122.820 0.281 0.000 1.902 335 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 335 A C 2.005 179.627 177.584 0.063 0.000 1.181 335 A CA 1.501 53.624 52.037 0.145 0.000 0.623 335 A CB -1.272 17.825 19.000 0.160 0.000 0.818 335 A HN 0.490 nan 8.150 nan 0.000 0.443 336 W N 0.505 121.813 121.300 0.013 0.000 2.379 336 W HA -0.120 4.538 4.660 -0.003 0.000 0.307 336 W C 2.988 179.491 176.519 -0.027 0.000 1.200 336 W CA 2.221 59.547 57.345 -0.033 0.000 1.297 336 W CB -0.873 28.510 29.460 -0.129 0.000 1.140 336 W HN 0.479 nan 8.180 nan 0.000 0.507 337 T N -0.949 113.682 114.554 0.127 0.000 2.708 337 T HA -0.212 4.136 4.350 -0.004 0.000 0.266 337 T C 1.843 176.527 174.700 -0.028 0.000 1.037 337 T CA 1.483 63.552 62.100 -0.052 0.000 1.146 337 T CB -0.384 68.249 68.868 -0.391 0.000 0.865 337 T HN -0.043 nan 8.240 nan 0.000 0.435 338 R N 1.081 121.575 120.500 -0.009 0.000 2.092 338 R HA 0.199 4.537 4.340 -0.004 0.000 0.231 338 R C 2.864 179.203 176.300 0.065 0.000 1.119 338 R CA 1.404 57.522 56.100 0.030 0.000 0.970 338 R CB -1.094 29.243 30.300 0.061 0.000 0.864 338 R HN 0.609 nan 8.270 nan 0.000 0.440 339 G N 0.019 108.857 108.800 0.064 0.000 2.402 339 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 339 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 339 G C 1.332 176.310 174.900 0.130 0.000 1.162 339 G CA 0.519 45.661 45.100 0.069 0.000 0.777 339 G HN 0.199 nan 8.290 nan 0.000 0.539 340 L N 0.588 121.904 121.223 0.156 0.000 2.093 340 L HA 0.004 4.341 4.340 -0.004 0.000 0.208 340 L C 3.419 180.370 176.870 0.135 0.000 1.085 340 L CA 0.820 55.767 54.840 0.178 0.000 0.755 340 L CB -0.414 41.797 42.059 0.254 0.000 0.904 340 L HN 0.309 nan 8.230 nan 0.000 0.435 341 A N -0.337 122.545 122.820 0.103 0.000 1.908 341 A HA -0.323 3.994 4.320 -0.004 0.000 0.218 341 A C 2.099 179.736 177.584 0.087 0.000 1.181 341 A CA 2.191 54.271 52.037 0.071 0.000 0.627 341 A CB -0.853 18.166 19.000 0.032 0.000 0.818 341 A HN 0.511 nan 8.150 nan 0.000 0.445 342 H N -1.026 118.062 119.070 0.029 0.000 2.428 342 H HA -0.036 4.518 4.556 -0.004 0.000 0.296 342 H C 2.193 177.543 175.328 0.036 0.000 1.062 342 H CA 1.639 57.702 56.048 0.026 0.000 1.350 342 H CB 0.005 29.780 29.762 0.022 0.000 1.403 342 H HN 0.333 nan 8.280 nan 0.000 0.533 343 R N 1.042 121.584 120.500 0.070 0.000 2.080 343 R HA -0.057 4.281 4.340 -0.004 0.000 0.236 343 R C 2.293 178.580 176.300 -0.021 0.000 1.137 343 R CA 1.838 57.956 56.100 0.030 0.000 0.943 343 R CB -1.273 29.082 30.300 0.091 0.000 0.846 343 R HN 0.406 nan 8.270 nan 0.000 0.431 344 A N 1.057 123.881 122.820 0.006 0.000 1.858 344 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 344 A C 2.197 179.756 177.584 -0.041 0.000 1.190 344 A CA 1.819 53.858 52.037 0.004 0.000 0.617 344 A CB -0.691 18.332 19.000 0.039 0.000 0.827 344 A HN 0.436 nan 8.150 nan 0.000 0.443 345 K N -0.417 119.936 120.400 -0.078 0.000 2.052 345 K HA -0.228 4.090 4.320 -0.004 0.000 0.215 345 K C 1.946 178.462 176.600 -0.140 0.000 1.053 345 K CA 2.124 58.343 56.287 -0.114 0.000 0.934 345 K CB -0.452 31.950 32.500 -0.164 0.000 0.717 345 K HN 0.517 nan 8.250 nan 0.000 0.450 346 L N 0.457 121.549 121.223 -0.219 0.000 2.027 346 L HA -0.186 4.152 4.340 -0.004 0.000 0.206 346 L C 1.890 178.719 176.870 -0.069 0.000 1.074 346 L CA 1.240 55.989 54.840 -0.152 0.000 0.745 346 L CB -0.388 41.569 42.059 -0.169 0.000 0.898 346 L HN 0.139 nan 8.230 nan 0.000 0.433 347 D N -0.531 119.839 120.400 -0.050 0.000 2.363 347 D HA -0.102 4.535 4.640 -0.004 0.000 0.220 347 D C 0.550 176.842 176.300 -0.013 0.000 0.994 347 D CA 0.327 54.317 54.000 -0.017 0.000 0.890 347 D CB -0.253 40.547 40.800 0.001 0.000 0.906 347 D HN 0.188 nan 8.370 nan 0.000 0.530 348 N N 1.228 119.916 118.700 -0.021 0.000 2.740 348 N HA -0.199 4.539 4.740 -0.004 0.000 0.248 348 N C -0.700 174.811 175.510 0.003 0.000 1.062 348 N CA 0.242 53.285 53.050 -0.011 0.000 0.704 348 N CB -1.291 37.191 38.487 -0.009 0.000 0.968 348 N HN 0.181 nan 8.380 nan 0.000 0.547 349 N N 1.316 120.022 118.700 0.010 0.000 2.678 349 N HA 0.091 4.829 4.740 -0.004 0.000 0.231 349 N C 0.973 176.509 175.510 0.043 0.000 1.038 349 N CA -0.325 52.739 53.050 0.024 0.000 0.932 349 N CB 0.918 39.421 38.487 0.028 0.000 1.176 349 N HN 0.087 nan 8.380 nan 0.000 0.511 350 K N 3.071 123.496 120.400 0.041 0.000 2.097 350 K HA -0.134 4.183 4.320 -0.004 0.000 0.206 350 K C 0.711 177.373 176.600 0.104 0.000 1.049 350 K CA 1.620 57.944 56.287 0.062 0.000 0.933 350 K CB 0.286 32.811 32.500 0.043 0.000 0.717 350 K HN 0.573 nan 8.250 nan 0.000 0.442 351 E N 0.588 120.836 120.200 0.079 0.000 2.047 351 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 351 E C 1.900 178.617 176.600 0.194 0.000 0.987 351 E CA 0.877 57.338 56.400 0.103 0.000 0.799 351 E CB -0.438 29.283 29.700 0.035 0.000 0.752 351 E HN 0.077 nan 8.360 nan 0.000 0.449 352 L N 1.331 122.637 121.223 0.139 0.000 2.013 352 L HA -0.200 4.138 4.340 -0.004 0.000 0.212 352 L C 2.210 179.216 176.870 0.228 0.000 1.073 352 L CA 2.263 57.207 54.840 0.173 0.000 0.753 352 L CB -1.132 40.989 42.059 0.103 0.000 0.890 352 L HN 0.159 nan 8.230 nan 0.000 0.432 353 A N -1.045 121.870 122.820 0.159 0.000 1.883 353 A HA -0.312 4.005 4.320 -0.004 0.000 0.217 353 A C 2.316 179.974 177.584 0.124 0.000 1.186 353 A CA 2.062 54.169 52.037 0.117 0.000 0.624 353 A CB -1.286 17.763 19.000 0.081 0.000 0.822 353 A HN 0.560 nan 8.150 nan 0.000 0.444 354 F N -0.529 119.451 119.950 0.050 0.000 2.134 354 F HA -0.153 4.374 4.527 0.000 0.000 0.299 354 F C 1.881 177.697 175.800 0.026 0.000 1.097 354 F CA 1.771 59.787 58.000 0.027 0.000 1.264 354 F CB -0.500 38.520 39.000 0.032 0.000 1.001 354 F HN 0.287 nan 8.300 nan 0.000 0.479 355 F N 1.016 121.101 119.950 0.225 0.000 2.069 355 F HA -0.160 4.364 4.527 -0.005 0.000 0.298 355 F C 2.385 178.139 175.800 -0.076 0.000 1.113 355 F CA 1.951 60.008 58.000 0.095 0.000 1.214 355 F CB -1.113 37.946 39.000 0.099 0.000 0.978 355 F HN 0.014 nan 8.300 nan 0.000 0.474 356 A N 0.113 122.930 122.820 -0.006 0.000 1.883 356 A HA -0.313 4.005 4.320 -0.004 0.000 0.217 356 A C 2.037 179.431 177.584 -0.317 0.000 1.186 356 A CA 2.184 54.134 52.037 -0.146 0.000 0.624 356 A CB -1.449 17.553 19.000 0.003 0.000 0.822 356 A HN 0.633 nan 8.150 nan 0.000 0.444 357 N N -0.252 118.275 118.700 -0.289 0.000 2.120 357 N HA -0.069 4.669 4.740 -0.004 0.000 0.188 357 N C 1.751 177.012 175.510 -0.415 0.000 1.024 357 N CA 1.779 54.632 53.050 -0.328 0.000 0.852 357 N CB -0.301 38.006 38.487 -0.301 0.000 1.003 357 N HN 0.373 nan 8.380 nan 0.000 0.424 358 A N 0.367 122.855 122.820 -0.554 0.000 1.902 358 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 358 A C 2.065 179.390 177.584 -0.431 0.000 1.181 358 A CA 1.128 52.852 52.037 -0.521 0.000 0.623 358 A CB -0.909 17.754 19.000 -0.560 0.000 0.818 358 A HN 0.411 nan 8.150 nan 0.000 0.443 359 L N 0.310 121.193 121.223 -0.566 0.000 2.083 359 L HA -0.141 4.197 4.340 -0.004 0.000 0.209 359 L C 2.048 178.722 176.870 -0.326 0.000 1.083 359 L CA 2.256 56.803 54.840 -0.487 0.000 0.752 359 L CB -0.948 40.736 42.059 -0.625 0.000 0.899 359 L HN 0.539 nan 8.230 nan 0.000 0.433 360 E N -0.333 119.629 120.200 -0.396 0.000 2.051 360 E HA -0.246 4.102 4.350 -0.004 0.000 0.192 360 E C 1.936 178.531 176.600 -0.009 0.000 0.991 360 E CA 1.630 57.840 56.400 -0.316 0.000 0.799 360 E CB -0.098 29.302 29.700 -0.501 0.000 0.748 360 E HN 0.738 nan 8.360 nan 0.000 0.449 361 E N 0.630 120.776 120.200 -0.090 0.000 2.106 361 E HA -0.124 4.223 4.350 -0.004 0.000 0.192 361 E C 2.259 178.847 176.600 -0.021 0.000 0.984 361 E CA 1.012 57.392 56.400 -0.034 0.000 0.806 361 E CB -0.250 29.403 29.700 -0.078 0.000 0.750 361 E HN 0.042 nan 8.360 nan 0.000 0.458 362 V N 2.117 121.986 119.914 -0.076 0.000 2.252 362 V HA -0.323 3.795 4.120 -0.004 0.000 0.249 362 V C 2.474 178.568 176.094 -0.000 0.000 1.056 362 V CA 2.296 64.560 62.300 -0.059 0.000 1.022 362 V CB -0.685 31.064 31.823 -0.124 0.000 0.641 362 V HN 0.288 nan 8.190 nan 0.000 0.445 363 S N -0.050 115.671 115.700 0.036 0.000 2.359 363 S HA -0.185 4.283 4.470 -0.004 0.000 0.224 363 S C 1.879 176.576 174.600 0.162 0.000 1.035 363 S CA 1.974 60.254 58.200 0.132 0.000 1.018 363 S CB -0.433 62.947 63.200 0.300 0.000 0.876 363 S HN 0.514 nan 8.310 nan 0.000 0.448 364 I N 1.520 122.182 120.570 0.153 0.000 2.252 364 I HA -0.176 3.991 4.170 -0.004 0.000 0.245 364 I C 2.546 178.719 176.117 0.093 0.000 1.102 364 I CA 1.239 62.611 61.300 0.120 0.000 1.385 364 I CB -0.360 37.705 38.000 0.109 0.000 1.064 364 I HN 0.298 nan 8.210 nan 0.000 0.414 365 E N 0.157 120.400 120.200 0.072 0.000 2.077 365 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 365 E C 2.103 178.762 176.600 0.098 0.000 0.989 365 E CA 1.835 58.273 56.400 0.064 0.000 0.800 365 E CB -0.211 29.515 29.700 0.043 0.000 0.746 365 E HN 0.431 nan 8.360 nan 0.000 0.452 366 T N 1.286 115.914 114.554 0.123 0.000 2.665 366 T HA -0.171 4.176 4.350 -0.004 0.000 0.268 366 T C 1.947 176.803 174.700 0.261 0.000 1.035 366 T CA 1.168 63.391 62.100 0.204 0.000 1.151 366 T CB -0.213 68.728 68.868 0.123 0.000 0.862 366 T HN 0.115 nan 8.240 nan 0.000 0.438 367 I N 0.555 121.268 120.570 0.238 0.000 2.353 367 I HA -0.070 4.098 4.170 -0.004 0.000 0.248 367 I C 2.512 178.680 176.117 0.086 0.000 1.119 367 I CA 1.159 62.584 61.300 0.209 0.000 1.417 367 I CB -0.274 37.834 38.000 0.180 0.000 1.078 367 I HN 0.264 nan 8.210 nan 0.000 0.421 368 E N 0.753 120.994 120.200 0.067 0.000 2.347 368 E HA -0.091 4.257 4.350 -0.004 0.000 0.196 368 E C 2.140 178.727 176.600 -0.022 0.000 1.008 368 E CA 0.751 57.164 56.400 0.022 0.000 0.852 368 E CB 0.008 29.727 29.700 0.031 0.000 0.783 368 E HN 0.484 nan 8.360 nan 0.000 0.505 369 A N 0.049 122.852 122.820 -0.030 0.000 2.167 369 A HA 0.157 4.474 4.320 -0.004 0.000 0.214 369 A C 1.770 179.103 177.584 -0.419 0.000 1.151 369 A CA 1.068 53.018 52.037 -0.145 0.000 0.735 369 A CB -0.060 18.928 19.000 -0.020 0.000 0.802 369 A HN 0.346 nan 8.150 nan 0.000 0.467 370 G N -2.544 106.062 108.800 -0.323 0.000 2.192 370 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.193 370 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.193 370 G C -0.183 174.530 174.900 -0.311 0.000 0.999 370 G CA -0.147 44.745 45.100 -0.346 0.000 0.659 370 G HN 0.308 nan 8.290 nan 0.000 0.503 371 F N 2.013 122.048 119.950 0.141 0.000 2.371 371 F HA 0.809 5.334 4.527 -0.004 0.000 0.363 371 F C 0.779 176.788 175.800 0.349 0.000 1.122 371 F CA -0.687 57.441 58.000 0.214 0.000 1.129 371 F CB 1.070 40.185 39.000 0.191 0.000 1.173 371 F HN 0.317 nan 8.300 nan 0.000 0.489 372 M N 0.581 120.414 119.600 0.389 0.000 2.644 372 M HA 0.625 5.103 4.480 -0.004 0.000 0.273 372 M C -0.682 175.529 176.300 -0.149 0.000 1.253 372 M CA -0.907 54.414 55.300 0.036 0.000 0.852 372 M CB 2.200 34.808 32.600 0.014 0.000 1.708 372 M HN 0.399 nan 8.290 nan 0.000 0.471 373 T N -1.578 112.653 114.554 -0.539 0.000 2.754 373 T HA 0.280 4.628 4.350 -0.004 0.000 0.286 373 T C 0.732 175.304 174.700 -0.213 0.000 0.997 373 T CA -0.285 61.628 62.100 -0.312 0.000 0.982 373 T CB 1.304 69.924 68.868 -0.412 0.000 1.027 373 T HN 0.967 nan 8.240 nan 0.000 0.529 374 K N 0.403 120.587 120.400 -0.359 0.000 2.211 374 K HA -0.153 4.165 4.320 -0.004 0.000 0.203 374 K C 1.747 178.150 176.600 -0.328 0.000 1.050 374 K CA 1.639 57.544 56.287 -0.637 0.000 0.945 374 K CB -0.329 31.499 32.500 -1.119 0.000 0.732 374 K HN 0.762 nan 8.250 nan 0.000 0.451 375 D N 1.242 121.508 120.400 -0.223 0.000 2.097 375 D HA -0.239 4.399 4.640 -0.004 0.000 0.195 375 D C 2.027 178.262 176.300 -0.108 0.000 0.989 375 D CA 1.217 55.134 54.000 -0.137 0.000 0.827 375 D CB -0.654 40.083 40.800 -0.104 0.000 0.966 375 D HN 0.304 nan 8.370 nan 0.000 0.456 376 L N 0.581 121.737 121.223 -0.111 0.000 2.083 376 L HA -0.071 4.267 4.340 -0.004 0.000 0.209 376 L C 2.868 179.713 176.870 -0.042 0.000 1.083 376 L CA 1.120 55.919 54.840 -0.068 0.000 0.752 376 L CB -0.563 41.452 42.059 -0.074 0.000 0.899 376 L HN 0.061 nan 8.230 nan 0.000 0.433 377 A N 0.241 123.035 122.820 -0.042 0.000 1.933 377 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 377 A C 2.555 180.132 177.584 -0.011 0.000 1.175 377 A CA 1.592 53.632 52.037 0.004 0.000 0.628 377 A CB -0.574 18.472 19.000 0.076 0.000 0.814 377 A HN 0.386 nan 8.150 nan 0.000 0.444 378 A N -0.934 121.857 122.820 -0.048 0.000 1.969 378 A HA -0.138 4.179 4.320 -0.004 0.000 0.218 378 A C 2.270 179.837 177.584 -0.028 0.000 1.169 378 A CA 1.576 53.589 52.037 -0.040 0.000 0.635 378 A CB -1.232 17.730 19.000 -0.062 0.000 0.810 378 A HN 0.600 nan 8.150 nan 0.000 0.445 379 C N -0.599 118.684 119.300 -0.028 0.000 2.413 379 C HA -0.121 4.337 4.460 -0.004 0.000 0.277 379 C C 2.551 177.533 174.990 -0.013 0.000 1.228 379 C CA 1.070 60.077 59.018 -0.019 0.000 1.731 379 C CB -1.371 26.362 27.740 -0.012 0.000 2.042 379 C HN 0.640 nan 8.230 nan 0.000 0.468 380 I N 0.660 121.226 120.570 -0.008 0.000 2.142 380 I HA -0.166 4.001 4.170 -0.004 0.000 0.240 380 I C 2.135 178.251 176.117 -0.003 0.000 1.078 380 I CA 1.507 62.805 61.300 -0.003 0.000 1.343 380 I CB -0.349 37.652 38.000 0.002 0.000 1.046 380 I HN 0.307 nan 8.210 nan 0.000 0.405 381 K N 0.909 121.309 120.400 0.001 0.000 2.358 381 K HA 0.321 4.639 4.320 -0.004 0.000 0.197 381 K C 0.519 177.118 176.600 -0.001 0.000 1.025 381 K CA 0.537 56.826 56.287 0.004 0.000 1.104 381 K CB 0.440 32.950 32.500 0.016 0.000 0.855 381 K HN 0.373 nan 8.250 nan 0.000 0.531 382 G N 2.312 111.107 108.800 -0.009 0.000 2.862 382 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.686 382 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.686 382 G C 0.233 175.127 174.900 -0.010 0.000 1.134 382 G CA -0.328 44.764 45.100 -0.012 0.000 0.791 382 G HN 0.123 nan 8.290 nan 0.000 0.592 383 L N 3.084 124.297 121.223 -0.017 0.000 2.017 383 L HA 0.027 4.365 4.340 -0.004 0.000 0.208 383 L C 0.237 177.103 176.870 -0.008 0.000 1.073 383 L CA 2.925 57.753 54.840 -0.019 0.000 0.745 383 L CB -1.745 40.299 42.059 -0.026 0.000 0.894 383 L HN 0.514 nan 8.230 nan 0.000 0.432 384 P HA -0.071 nan 4.420 nan 0.000 0.222 384 P C 0.754 178.059 177.300 0.008 0.000 1.147 384 P CA 1.142 64.242 63.100 0.000 0.000 0.790 384 P CB -0.008 31.691 31.700 -0.003 0.000 0.780 385 N N -1.606 117.100 118.700 0.010 0.000 2.282 385 N HA 0.035 4.773 4.740 -0.004 0.000 0.185 385 N C 0.332 175.861 175.510 0.031 0.000 1.099 385 N CA 0.014 53.074 53.050 0.017 0.000 0.878 385 N CB 0.124 38.618 38.487 0.011 0.000 0.993 385 N HN 0.037 nan 8.380 nan 0.000 0.481 386 V N 1.903 121.841 119.914 0.040 0.000 2.740 386 V HA -0.018 4.099 4.120 -0.004 0.000 0.303 386 V C 0.001 176.163 176.094 0.113 0.000 1.054 386 V CA 0.423 62.770 62.300 0.078 0.000 1.106 386 V CB 0.900 32.768 31.823 0.074 0.000 0.957 386 V HN 0.213 nan 8.190 nan 0.000 0.486 387 Q N 3.707 123.585 119.800 0.130 0.000 2.416 387 Q HA 0.452 4.790 4.340 -0.004 0.000 0.279 387 Q C 0.702 176.744 176.000 0.070 0.000 1.101 387 Q CA -0.980 54.883 55.803 0.099 0.000 0.830 387 Q CB 1.230 29.990 28.738 0.036 0.000 1.402 387 Q HN 0.511 nan 8.270 nan 0.000 0.445 388 R N 0.844 121.315 120.500 -0.049 0.000 2.139 388 R HA -0.142 4.196 4.340 -0.004 0.000 0.243 388 R C 1.324 177.338 176.300 -0.478 0.000 1.145 388 R CA 2.352 58.213 56.100 -0.399 0.000 0.976 388 R CB -0.584 29.582 30.300 -0.223 0.000 0.866 388 R HN 0.772 nan 8.270 nan 0.000 0.449 389 S N -0.189 115.396 115.700 -0.192 0.000 2.515 389 S HA -0.016 4.452 4.470 -0.004 0.000 0.231 389 S C 1.096 175.656 174.600 -0.068 0.000 0.987 389 S CA 0.712 58.842 58.200 -0.116 0.000 0.936 389 S CB 0.077 63.250 63.200 -0.046 0.000 0.766 389 S HN 0.254 nan 8.310 nan 0.000 0.528 390 D N 0.749 121.126 120.400 -0.038 0.000 2.323 390 D HA 0.116 4.754 4.640 -0.004 0.000 0.209 390 D C 0.181 176.581 176.300 0.167 0.000 0.973 390 D CA 0.687 54.739 54.000 0.087 0.000 0.874 390 D CB 0.132 41.030 40.800 0.163 0.000 0.930 390 D HN 0.748 nan 8.370 nan 0.000 0.521 391 Y N -0.509 119.820 120.300 0.048 0.000 2.544 391 Y HA 0.495 5.043 4.550 -0.004 0.000 0.342 391 Y C -1.165 174.786 175.900 0.084 0.000 1.062 391 Y CA -1.909 56.224 58.100 0.055 0.000 1.023 391 Y CB 0.625 39.089 38.460 0.007 0.000 1.308 391 Y HN -0.272 nan 8.280 nan 0.000 0.457 392 L N 1.234 122.599 121.223 0.236 0.000 2.334 392 L HA 0.710 5.048 4.340 -0.004 0.000 0.272 392 L C -0.224 176.823 176.870 0.294 0.000 1.020 392 L CA -1.074 53.879 54.840 0.188 0.000 0.812 392 L CB 1.034 43.224 42.059 0.218 0.000 1.264 392 L HN 0.880 nan 8.230 nan 0.000 0.439 393 N N 0.094 118.941 118.700 0.245 0.000 2.366 393 N HA 0.192 4.930 4.740 -0.004 0.000 0.277 393 N C 0.671 176.308 175.510 0.212 0.000 1.275 393 N CA 0.212 53.412 53.050 0.251 0.000 0.964 393 N CB -0.378 38.254 38.487 0.242 0.000 1.167 393 N HN 0.740 nan 8.380 nan 0.000 0.568 394 T N -0.164 114.444 114.554 0.089 0.000 2.665 394 T HA -0.101 4.247 4.350 -0.004 0.000 0.268 394 T C 1.371 176.056 174.700 -0.025 0.000 1.035 394 T CA 1.673 63.752 62.100 -0.035 0.000 1.151 394 T CB -0.579 68.122 68.868 -0.278 0.000 0.862 394 T HN 0.440 nan 8.240 nan 0.000 0.438 395 F N 1.542 121.599 119.950 0.179 0.000 2.113 395 F HA 0.011 4.535 4.527 -0.004 0.000 0.297 395 F C 2.530 178.400 175.800 0.116 0.000 1.103 395 F CA 0.872 58.953 58.000 0.135 0.000 1.248 395 F CB -0.766 38.303 39.000 0.115 0.000 0.999 395 F HN 0.204 nan 8.300 nan 0.000 0.475 396 E N -0.199 120.186 120.200 0.309 0.000 2.038 396 E HA -0.264 4.084 4.350 -0.004 0.000 0.195 396 E C 2.086 178.790 176.600 0.173 0.000 1.000 396 E CA 1.707 58.223 56.400 0.195 0.000 0.803 396 E CB -0.564 29.241 29.700 0.175 0.000 0.750 396 E HN 0.340 nan 8.360 nan 0.000 0.448 397 F N 1.326 121.329 119.950 0.087 0.000 2.069 397 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 397 F C 2.253 178.086 175.800 0.054 0.000 1.113 397 F CA 1.430 59.474 58.000 0.074 0.000 1.214 397 F CB -0.133 38.920 39.000 0.090 0.000 0.978 397 F HN -0.031 nan 8.300 nan 0.000 0.474 398 M N 0.325 119.962 119.600 0.061 0.000 2.108 398 M HA -0.241 4.237 4.480 -0.004 0.000 0.261 398 M C 1.901 178.155 176.300 -0.076 0.000 1.066 398 M CA 1.697 56.974 55.300 -0.039 0.000 1.107 398 M CB -1.390 31.249 32.600 0.065 0.000 1.356 398 M HN 0.204 nan 8.290 nan 0.000 0.406 399 D N -0.099 120.294 120.400 -0.011 0.000 2.097 399 D HA -0.182 4.456 4.640 -0.004 0.000 0.195 399 D C 1.944 178.182 176.300 -0.104 0.000 0.989 399 D CA 1.257 55.239 54.000 -0.030 0.000 0.827 399 D CB -0.295 40.508 40.800 0.006 0.000 0.966 399 D HN 0.190 nan 8.370 nan 0.000 0.456 400 K N 1.115 121.414 120.400 -0.167 0.000 2.074 400 K HA -0.107 4.211 4.320 -0.004 0.000 0.209 400 K C 2.265 178.730 176.600 -0.225 0.000 1.048 400 K CA 0.822 56.963 56.287 -0.243 0.000 0.926 400 K CB -0.590 31.711 32.500 -0.330 0.000 0.713 400 K HN 0.116 nan 8.250 nan 0.000 0.444 401 L N -0.772 120.272 121.223 -0.298 0.000 2.046 401 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 401 L C 2.421 179.210 176.870 -0.134 0.000 1.077 401 L CA 1.449 56.138 54.840 -0.252 0.000 0.747 401 L CB -0.897 40.966 42.059 -0.327 0.000 0.896 401 L HN 0.456 nan 8.230 nan 0.000 0.432 402 G N -0.329 108.416 108.800 -0.092 0.000 2.440 402 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.218 402 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.218 402 G C 1.452 176.360 174.900 0.012 0.000 1.154 402 G CA 1.071 46.167 45.100 -0.007 0.000 0.767 402 G HN 0.448 nan 8.290 nan 0.000 0.552 403 E N 0.553 120.735 120.200 -0.029 0.000 2.047 403 E HA -0.133 4.214 4.350 -0.004 0.000 0.191 403 E C 2.365 178.949 176.600 -0.028 0.000 0.987 403 E CA 1.244 57.632 56.400 -0.020 0.000 0.799 403 E CB -0.099 29.572 29.700 -0.048 0.000 0.752 403 E HN 0.296 nan 8.360 nan 0.000 0.449 404 N N 0.508 119.174 118.700 -0.056 0.000 2.188 404 N HA -0.146 4.591 4.740 -0.004 0.000 0.184 404 N C 1.829 177.296 175.510 -0.072 0.000 1.018 404 N CA 0.859 53.879 53.050 -0.050 0.000 0.858 404 N CB -0.356 38.103 38.487 -0.045 0.000 0.989 404 N HN 0.226 nan 8.380 nan 0.000 0.426 405 L N 1.729 122.892 121.223 -0.099 0.000 2.046 405 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 405 L C 2.127 178.876 176.870 -0.200 0.000 1.077 405 L CA 1.809 56.545 54.840 -0.174 0.000 0.747 405 L CB -0.504 41.445 42.059 -0.184 0.000 0.896 405 L HN 0.031 nan 8.230 nan 0.000 0.432 406 K N -0.181 120.172 120.400 -0.079 0.000 2.002 406 K HA -0.188 4.130 4.320 -0.004 0.000 0.209 406 K C 2.173 178.764 176.600 -0.016 0.000 1.048 406 K CA 2.115 58.397 56.287 -0.008 0.000 0.930 406 K CB -0.346 32.233 32.500 0.131 0.000 0.714 406 K HN 0.386 nan 8.250 nan 0.000 0.438 407 I N 1.905 122.470 120.570 -0.009 0.000 2.087 407 I HA -0.361 3.806 4.170 -0.004 0.000 0.240 407 I C 2.617 178.730 176.117 -0.006 0.000 1.054 407 I CA 1.945 63.245 61.300 -0.002 0.000 1.311 407 I CB -0.302 37.697 38.000 -0.001 0.000 1.024 407 I HN 0.254 nan 8.210 nan 0.000 0.402 408 K N 1.018 121.403 120.400 -0.025 0.000 2.147 408 K HA -0.132 4.185 4.320 -0.004 0.000 0.205 408 K C 1.829 178.449 176.600 0.034 0.000 1.049 408 K CA 1.333 57.617 56.287 -0.006 0.000 0.936 408 K CB -0.181 32.294 32.500 -0.042 0.000 0.722 408 K HN 0.319 nan 8.250 nan 0.000 0.446 409 L N 0.459 121.678 121.223 -0.008 0.000 2.610 409 L HA 0.122 4.460 4.340 -0.004 0.000 0.232 409 L C 0.720 177.601 176.870 0.018 0.000 1.149 409 L CA -0.104 54.752 54.840 0.028 0.000 0.872 409 L CB -0.208 41.811 42.059 -0.066 0.000 0.992 409 L HN 0.265 nan 8.230 nan 0.000 0.447 410 A N 0.000 122.831 122.820 0.018 0.000 2.254 410 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 410 A CA 0.000 52.046 52.037 0.015 0.000 0.836 410 A CB 0.000 19.011 19.000 0.018 0.000 0.831 410 A HN 0.000 nan 8.150 nan 0.000 0.486